Journal Articles


Understanding the interactions of Ubiquitin Specific Protease 7 (USP7) with its substrates through MD simulations: insights into the role of its C-terminal domains in substrate recognition. J. Chem. Inf. Model. 2024, 64, 4134-4148 (ISIIF2022: 5.6)


Exploring the electronic and steric effects on the dimerization of intramolecular Frustrated Lewis Pairs: A comparison between aminoboranes and aminoalanes. Dalton Trans. 2024, 53, 7000-7011 (ISIIF2022: 4.0)


Linking triphenylphosphonium cation to a bicyclic hydroquinone improves their antiplatelet effect via the regulation of mitochondrial function. Redox Biol. 2024, 72, 103142 (ISIIF2022: 11.4)


Modeling of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-2 considering the protein flexibility by using molecular dynamics and cross-docking. Front. Mol. Biosci. 2024, 11, 1374364 (ISIIF2022: 5.0)


Assessing mitochondria-targeted acyl hydroquinones on the mitochondrial platelet function and cytotoxic activity: role of the linker length. Free Radic. Biol. Med. 2023, 208, 26-36 (ISIIF2022: 7.4)


Multicomponent synthesis and photophysical study of novel α,β-unsaturated carbonyl depsipeptides and peptoids. Front. Chem, 2023, 11, 1245941 (ISIIF2022: 5.5)


Insights into the structural and energetic descriptions of Ubiquitin Specific Protease 7 (USP7) catalytic mechanisms by hybrid QM/MM simulations. ChemCatChem 2023, 15, e202300344 (ISIIF2022: 4.5)


Computational study of the binding orientation and affinity of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-1 considering the protein flexibility by using molecular dynamics and cross-docking. Front. Mol. Biosci. 2023, 10, 1215499 (ISIIF2022: 5.0)


The key features of catechols and α,β unsaturated carbonyl moieties: interaction with α-syn hydrophobic peptide and activation of catecholamines pathway in cells. ChemistrySelect 2023, 8, e202301106 (ISIIF2022: 2.1)


MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics. Bioinformatics 2022, 38, 5191-5198 (ISIIF2022: 5.8)


JAZ is essential for ligand specificity of the COI1/JAZ co-receptor Proc. Natl. Acad. Sci. U.S.A. 2022, 119, e2212155119 (ISIIF2022: 11.1)


A new era for the design of TRPV1 antagonists and agonists with the use of structural information and molecular docking of capsaicin-like compounds. J. Enzyme Inhib. Med. Chem. 2022, 37, 2169-2178 (ISIIF2022: 5.6)


RCDPeaks: Memory-efficient density peaks clustering of long molecular dynamics. Bioinformatics 2022, 38, 1863-1869 (ISIIF2022: 5.8)


BitQT: A graph-based approach to the Quality Threshold clustering of molecular dynamics. Bioinformatics 2022, 38, 73-79 (ISIIF2022: 5.8)


Bitopic Sigma 1 Receptor modulators to shed a light on molecular mechanisms underpinning ligand binding and receptor oligomerization. J. Med. Chem. 2021, 64, 14997-15016 (ISIIF2021: 8.039)


The latest automated docking technologies for novel drug discovery. Expert Opin. Drug Discov. 2021, 16, 625-645 (ISIIF2021: 7.050)


PSIQUE: Protein Secondary Structure Identification on the basis of Quaternions and Electronic Structure Calculations. J. Chem. Inf. Model. 2021, 61, 1789-1800 (ISIIF2021: 6.162)


Computational modeling to explain why 5,5-diarylpentadienamides are TRPV1 antagonists. Molecules 2021, 26, 1765 (ISIIF2021: 4.927)


Dammarane triterpenes targeting α-synuclein: biological activity and evaluation of binding sites by molecular docking. J. Enzyme Inhib. Med. Chem. 2021, 36, 154-162 (ISIIF2021: 5.756)


Coarse-Grained parameters for divalent cations within the SIRAH force field. J. Chem. Inf. Model. 2020, 60, 3935-3943 (ISIIF2020: 4.956)


Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins. J. Comput. Chem. 2020, 41, 2278-2295 (ISIIF2020: 3.376)


On the nature of the enzyme-substrate complex and the reaction mechanism in human arginase I. A combined molecular dynamics and QM/MM study. ACS Catal. 2020, 10, 8321-8333 (ISIIF2020: 13.084)


Transforming non-selective angiotensin-converting enzymes inhibitors in C- and N-domain selective inhibitors by using computational tools. Mini-Rev. Med. Chem. 2020, 20, 1436-1446 (ISIIF2020: 3.862)


LigRMSD: A web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking. Bioinformatics 2020, 36, 2912-2914 (ISIIF2020: 6.937)


Continental and Antarctic lichens: Isolation, identification and molecular modeling of the depside tenuiorin from the Antarctic lichen Umbilicaria antarctica as tau protein inhibitor. Nat. Prod. Res. 2020, 34, 646-650 (ISIIF2020: 2.861)


New insights into the opening of the occluded ligand-binding pocket of Sigma1 receptor: binding of a novel bivalent RC-33 derivative. J. Chem. Inf. Model. 2020, 60, 756-765 (ISIIF2020: 4.956)


Quality threshold clustering of molecular dynamics: a word of caution. J. Chem. Inf. Model. 2020, 60, 467-472 (ISIIF2020: 4.956)


BitClust: fast geometrical clustering of long molecular dynamics simulations. J. Chem. Inf. Model. 2020, 60, 444-448 (ISIIF2020: 4.956)


Considerations for docking of selective angiotensin-converting enzyme inhibitors. Molecules 2020, 25, 295 (ISIIF2020: 4.411)


Identification of Mycobacterium tuberculosis CtpF as a target for designing new antituberculous compounds. Bioorg. Med. Chem. 2020, 28, 115256 (ISIIF2020: 3.641)


Structural requirements of N-alpha-mercaptoacetyl dipeptide (NAMdP) inhibitors of Pseudomonas Aeruginosa virulence factor LasB: 3D-QSAR, molecular docking, and interaction fingerprint studies. Int. J. Mol. Sci. 2019, 20, 6133 (ISIIF2019: 4.556)


Omega hydroxylated JA-Ile is an endogenous bioactive jasmonate that signals through the canonical jasmonate signaling pathway. Biochim. Biophys. Acta - Mol. Cell Biol. Lipids 2019, 1864, 158520 (ISIIF2019: 4.519)


Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: a QM/MM study. PLoS ONE 2019, 14, e0215793 (ISIIF2019: 2.740)


Discovery of novel TASK-3 channel blockers using a pharmacophore-based virtual screening. Int. J. Mol. Sci. 2019, 20, 4014 (ISIIF2019: 4.556)


A study of the cis–trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone New J. Chem. 2019, 43, 12804-12813 (ISIIF2019: 3.288)


Docking, interaction fingerprint, and three-dimensional quantitative structure–activity relationship (3D-QSAR) of Sigma1 receptor ligands, analogs of the neuroprotective agent RC-33. Front. Chem. 2019, 7, 496 (ISIIF2019: 3.693)


Rationalizing the stability and interactions of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy-3,5-dinitrobenzoate salt J. Mol. Struct. 2019, 1193, 185-194 (ISIIF2019: 2.463)


Chalcone derivatives as non-canonical ligands of TRPV1. Int. J. Biochem. Cell Biol. 2019, 112, 18-23 (ISIIF2019: 3.673)


Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations. Chem. Sci. 2019, 10, 2882-2892 (ISIIF2019: 9.346)


Synthesis of diN-substituted glycyl-phenylalanine derivatives by using Ugi four component reaction and their potential as acetylcholinesterase inhibitors. Molecules 2019, 24, 189 (ISIIF2019: 3.267)


Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity. Chemom. Intell. Lab. Syst. 2019, 184, 14-21 (ISIIF2019: 2.895)


Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors. J. Comput.-Aided Mol. Des. 2018, 32, 1315-1336 (ISIIF2018: 3.250)


Insights into the structural requirements of 2(S)-amino-6-boronohexanoic acid derivatives as arginase I inhibitors: 3D-QSAR, docking, and interaction fingerprint studies. Int. J. Mol. Sci. 2018, 19, 2956 (ISIIF2018: 4.183)


Folding and lipid composition determine membrane interaction of the disordered protein COR15A. Biophys. J. 2018, 115, 968-980 (ISIIF2018: 3.665)


Energetic differences between non-domain-swapped and domain-swapped chain connectivities in the K2P potassium channel TRAAK. RSC Adv. 2018, 8, 26610-26618 (ISIIF2018: 3.049)


Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from Kemptide: Free Energy Perturbation (FEP) calculations. J. Comput. Chem. 2018, 39, 986-992 (ISIIF2018: 3.194)


Is it reliable to take the molecular docking top scoring position as the best solution without considering available structural data? Molecules 2018, 23, 1038 (ISIIF2018: 3.060)


Adenosine A2A receptor agonists with potent antiplatelet activity. Platelets 2018, 29, 292-300 (ISIIF2018: 3.106)


Analyses of synthetic N-Acyl Dopamine derivatives reveal differential structural requirements for their anti-inflammatory and transient receptor potential channel of the vanilloid receptor subfamily subtype 1 (TRPV1) activating properties. J. Med. Chem. 2018, 61, 3126-3137 (ISIIF2018: 6.054)


In-Silico design, synthesis and evaluation of a nanostructured hydrogel as a dimethoate removal agent. Nanomaterials 2018, 8, 23 (ISIIF2018: 4.034)


Computational studies of snake venom toxins. Toxins 2018, 10, 8 (ISIIF2018: 3.895)


Docking and quantitative structure–activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors. PLoS ONE 2017, 12, e0189213 (ISIIF2017: 2.766)


Study of the interactions between Edaglitazone and Ciglitazone with PPARγ and their antiplatelet profile. Life Sci. 2017, 186, 59-65 (ISIIF2017: 3.234)


Rosmarinic acid prevents fibrillization and diminishes vibrational modes associated to β sheet in tau protein linked to Alzheimer’s disease. J. Enzyme Inhib. Med. Chem. 2017, 32, 945-953 (ISIIF2017: 3.638)


The receptor-like pseudokinase MRH1 interacts with the voltagegated potassium channel AKT2. Sci. Rep. 2017, 7, 44611 (ISIIF2017: 4.122)


Predicting the stability of human lysozyme mutants using the tree-based classifier TTOSOM. Chemom. Intell. Lab. Syst. 2017, 162, 65-72 (ISIIF2017: 2.701)


The dynamic non-prime binding of sampatrilat to the C-domain of angiotensin-converting enzyme. J. Chem. Inf. Model. 2016, 56, 2486-2494 (ISIIF2016: 3.760)


Radiofluorinated N-octanoyl dopamine ([18F]F-NOD) as tool to study tissue distribution and elimination of NOD in vitro and in vivo. J. Med. Chem. 2016, 59, 9855-9865 (ISIIF2016: 6.259)


Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana. Phys. Chem. Chem. Phys. 2016, 18, 25806-25816 (ISIIF2016: 4.123)


Direct and Auger electron-induced, single- and double-strand breaks on plasmid DNA caused by 99mTc-labeled pyrene derivatives and the effect of bonding distance. PLoS ONE 2016, 11, e0161973 (ISIIF2016: 2.806)


Secondary metabolites in Ramalina terebrata detected by UHPLC/ESI/MS/MS and identification of parietin as tau protein inhibitor. Int. J. Mol. Sci. 2016, 17, 1303 (ISIIF2016: 3.226)


Flavonoids as CDK1 inhibitors: insights in their binding orientations and structure-activity relationship. PLoS ONE 2016, 11, e0161111 (ISIIF2016: 2.806)


Computational study of the binding orientation and affinity of PPARγ agonists: Inclusion of ligand-induced fit by cross-docking. RSC Adv. 2016, 6, 64756-64768 (ISIIF2016: 3.108)


HQSAR and molecular docking studies of furanyl derivatives as adenosine A2A receptor antagonists. Med. Chem. Res. 2016, 25, 1316-1328 (ISIIF2016: 1.277)


Is it reliable to use common molecular docking methods for comparing the binding affinities of enantiomer pairs for their protein target? Int. J. Mol. Sci. 2016, 17, 525 (ISIIF2016: 3.226)


Structural and affinity determinants in the interaction between alcohol acyltransferase from F. x ananassa and several alcohol substrates: A computational study. PLoS ONE 2016, 11, e0153057 (ISIIF2016: 2.806)


Crystal structure of (E)-2-(benzo[d]thiazol-2-yl)-3-(pyridin-3-yl)acrylonitrile). Z. Kristallogr. NCS 2016, 231, 171-173 (ISIIF2016: 0.152)


Synthesis and in silico analysis of the quantitative structure–activity relationship of heteroaryl-acrylonitriles as AChE inhibitors. J. Taiwan Inst. Chem. Eng. 2016, 59, 45-60 (ISIIF2016: 4.217)


Study of the differential activity of thrombin inhibitors using docking, QSAR, molecular dynamics, and MM-GBSA. PLoS ONE 2015, 10, e0142774 (ISIIF2015: 3.057)


Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles. Phys. Chem. Chem. Phys. 2015, 17, 23104-23111 (ISIIF2015: 4.449)


Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers. Bioorg. Med. Chem. 2015, 23, 6025-6035 (ISIIF2015: 2.923)


Understanding the Comparative Molecular Field Analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors. J. Mol. Model. 2015, 21, 156 (ISIIF2015: 1.438)


K2P channels in plants and animals. Pflugers Arch. 2015, 467, 1091-1104 (ISIIF2015: 3.654)


New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function. J. Mol. Model. 2015, 21, 45 (ISIIF2015: 1.438)


Optimal graph-based and Simplified Molecular Input Line Entry System-based descriptors for quantitative structure–activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as σ1 receptor ligands. J. Chemometrics 2015, 29, 13-20 (ISIIF2015: 1.873)


Inhibition of platelet activation and thrombus formation by adenosine and inosine: studies on their relative contribution and molecular modeling. PLoS ONE 2014, 9, e112741 (ISIIF2014: 3.234)


Study of the affinity between the protein kinase PKA and peptide substrates derived from Kemptide using molecular dynamics simulations and MM/GBSA. PLoS ONE 2014, 9, e109639 (ISIIF2014: 3.234)


Insights into the interactions between maleimide derivates and GSK3β combining molecular docking and QSAR. PLoS ONE 2014, 9, e102212 (ISIIF2014: 3.234)


Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case. Phys. Chem. Chem. Phys. 2014, 16, 14047-14058 (ISIIF2014: 4.493)


Ultrasound-assisted phase-transfer catalysis method in an aqueous medium to promote the Knoevenagel reaction: Advantages over the conventional and microwave-assisted solvent-free/catalyst-free method. Ultrason. Sonochem. 2014, 21, 1666-1674 (ISIIF2014: 4.321)


Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria. Inorg. Chem. 2014, 53, 3579-3585 (ISIIF2014: 4.762)


Chlorogenic acid inhibits human platelet activation and thrombus formation. PLoS ONE 2014, 9, e90699 (ISIIF2014: 3.234)


Protective Mechanisms of Adenosine 5′-Monophosphate in Platelet Activation and Thrombus Formation. Thromb. Haemost. 2014, 111, 491-507 (ISIIF2014: 4.984)


Synthesis of coumarin derivatives as fluorescent probes for membrane and cell dynamics studies. Eur. J. Med. Chem. 2014, 76, 79-86 (ISIIF2014: 3.447)


Easy identification of residues involved on structural differences between nonphosphorylated and phosphorylated CDK2–cyclin A complexes using two-dimensional networks. Mol. Inf. 2014, 33, 151-162 (ISIIF2014: 1.647)


Docking and quantitative structure–activity relationship of oxadiazole derivates as inhibitors of GSK3β. Mol. Divers. 2014, 18, 149-159 (ISIIF2014: 1.896)


A coumarinylaldoxime as a specific sensor for Cu2+ and its biological application. Tetrahedron Lett. 2014, 55, 873-876 (ISIIF2014: 2.379)


Design, synthesis and cellular dynamics studies in membranes of a new coumarin-based “turn-off” fluorescent probe selective for Fe+2. Eur. J. Med. Chem. 2013, 67, 60-63 (ISIIF2013: 3.432)


3D-QSAR modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor. Med. Chem. 2013, 9, 560-570 (ISIIF2013: 1.387)


In silico comparison of antimycobacterial natural products with known antituberculosis drugs. J. Chem. Inf. Model. 2013, 53, 649-660 (ISIIF2013: 4.068)


Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations. J. Mol. Graph. Model. 2013, 39, 71-78 (ISIIF2013: 2.022)


Synthesis, in silico, in vitro, and in vivo investigation of 5-[11C]methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2. Eur. J. Med. Chem. 2012, 58, 272-280 (ISIIF2012: 3.499)


A novel class of selective acetylcholinesterase inhibitors: synthesis and evaluation of (E)-2-(benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles. Molecules 2012, 17, 12072-12085 (ISIIF2012: 2.428)


Docking and quantitative structure-activity relationship studies for imidazo[1,2-a]pyrazines as inhibitors of Checkpoint Kinase-1. Med. Chem. Res. 2012, 21, 1912-1920 (ISIIF2012: 1.612)


Molecular dynamics of protein kinase-inhibitor complexes: a valid structural information. Curr. Pharm. Des. 2012, 18, 2946-2963 (ISIIF2012: 3.311)


1,3-Dipolar cycloaddition of nitrile imines with α-β-unsaturated lactones, thiolactones and lactams: Synthesis of ring-fused pyrazoles. Tetrahedron 2012, 68, 3319-3328 (ISIIF2012: 2.803)


1-Benzyl-1,2,3,4-tetrahydro-β-carboline as channel blocker of N-Methyl-D-aspartate receptors. Chem. Biol. Drug Des. 2012, 79, 594-599 (ISIIF2012: 2.469)


Study of interaction energies between the PAMAM dendrimer and nonsteroidal anti-inflammatory drug using a distributed computational strategy and experimental analysis by ESI-MS/MS. J. Phys. Chem. B 2012, 116, 2031-2039 (ISIIF2012: 3.607)


The pH-sensor of plant K+ uptake channel KAT1 is built of a sensory cloud rather than of single key amino acids. Biochem. J. 2012, 442, 57-63 (ISIIF2012: 4.654)


Models of the pharmacophoric pattern and affinity trend of methyl 2-(aminomethyl)-1-phenylcyclopropane-1-carboxylate derivatives as σ1 ligands. Mol. Simul. 2012, 38, 227-235 (ISIIF2012: 1.056)


Synthesis of the indolo[2,3-a]quinolizidine ring through the addition of 2-siloxyfurans to imines and intrinsic reaction coordinate calculations. Synthesis 2012, 44, 144-150 (ISIIF2012: 2.500)


Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations. J. Mol. Graph. Model. 2012, 32, 39-48 (ISIIF2012: 2.325)


Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: Study of binding mode of diastereomer compounds. J. Chem. Inf. Model. 2011, 51, 2920-2931 (ISIIF2011: 4.675)


Identification of a potent and selective σ1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells. Bioorg. Med. Chem. 2011, 19, 6210-6224 (ISIIF2011: 2.921)


Binding studies and quantitative structure-activity relationship of 3-amino-1H-indazoles as inhibitors of GSK3β. Chem. Biol. Drug Des. 2011, 78, 631-641 (ISIIF2011: 2.282)


1,3-Dipolar cycloaddition of nitrile imines with α-β-unsaturated cyclic enones. A regiochemical route to ring-fused pyrazoles. Eur. J. Org. Chem. 2011, 4806-4813 (ISIIF2011: 3.329)


Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)ani-line, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors. J. Comput.-Aided Mol. Des. 2011, 25, 349-369 (ISIIF2011: 3.386)


Genetic algorithm-optimization in drug design QSAR: bayesian regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM). Mol. Divers. 2011, 15, 269-289 (ISIIF2011: 3.153)


Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: analysis of the binding modes and structure-activity relationships of the inhibitors by docking and CoMFA calculations. Chemosphere 2011, 82, 1604-1613 (ISIIF2011: 3.206)


Graphical representations of protein sequences for alignment-free comparative and predictive studies. Recognition of protease inhibition pattern from H-depleted molecular graph representation of protease sequences. Curr. Bioinf. 2010, 5, 241-252 (ISIIF2010: 0.976)


3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds. J. Mol. Graph. Model. 2010, 29, 363-371 (ISIIF2010: 2.033)


Quantitative Structure–Activity Relationship of Organosulfur Compounds as Soybean 15-Lipoxygenase Inhibitors Using CoMFA and CoMSIA. Chem. Biol. Drug Des. 2010, 76, 511-517 (ISIIF2010: 2.527)


Computational study on the interaction of N1 substituted pyrazole derivatives with B-Raf kinase: An unusual water wire hydrogen bond network and novel interactions at the entrance of the active site. J. Chem. Inf. Model. 2010, 50, 1101-1112 (ISIIF2010: 3.822)


Computational study of the interactions between guanine derivatives and Cyclin Dependent Kinase 2 (CDK2) by CoMFA and QM/MM. J. Chem. Inf. Model. 2010, 50, 110-122 (ISIIF2010: 3.822)


Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase. Mol. Divers. 2009, 13, 493-500 (ISIIF2009: 2.071)


A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site. Chem. Phys. Lett. 2009, 479, 149-155 (ISIIF2009: 2.291)


Inclusion complexes containing poly(epsilon-caprolactone)diol and cyclodextrins. Experimental and theoretical studies. Polymer 2009, 50, 2926-2932 (ISIIF2009: 3.573)


Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: Prediction of the binding modes and potency of the inhibitors by docking and ONIOM calculations. J. Chem. Inf. Model. 2009, 49, 886-899 (ISIIF2009: 3.882)


Artificial neural networks from MATLAB® in medicinal chemistry. Bayesian-regularized genetic neural networks (BRGNN): Application to the prediction of the antagonistic activity against Human Platelet Thrombin Receptor (PAR-1). Curr. Top. Med. Chem. 2008, 8, 1580-1605 (ISIIF2008: 4.268)


Docking and Quantitative Structure–Activity Relationship studies for the bisphenylbenzimidazole family of non‐nucleoside inhibitors of HIV‐1 reverse transcriptase. Chem. Biol. Drug Des. 2008, 72, 360-369 (ISIIF2008: 2.375)


Proteometric modeling of protein conformational stability using amino acid sequence autocorrelation vectors and genetic algorithm-optimized support vector machines. Mol. Simul. 2008, 34, 857-872 (ISIIF2008: 1.325)


Study of the interaction between progesterone and β-cyclodextrin by electrochemical techniques and steered molecular dynamics. J. Phys. Chem. B 2008, 112, 10194-10201 (ISIIF2008: 4.189)


Modeling of the inhibition of the intermediate-conductance Ca2+-activated K+ channel (IKCa1) by some triarylmethanes using quantum chemical properties derived from Ab Initio calculations. QSAR Comb. Sci. 2008, 27, 866-875 (ISIIF2008: 2.594)


Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-Hydroxy-2-[(Phenylsulfonyl)Amino]Acetamide derivatives using topological autocorrelation interaction (TAI) matrix and model ensemble averaging. Chem. Biol. Drug Des. 2008, 72, 65-78 (ISIIF2008: 2.375)


Structural requirements of pyrido[2,3-d]pyrimidin-7-one as CDK4/D inhibitors. 2D autocorrelation, CoMFA and CoMSIA analyses. Bioorg. Med. Chem. 2008, 16, 6103-6115 (ISIIF2008: 3.075)


A CoMSIA study on the adenosine kinase inhibition of pyrrolo[2,3-d]pyrimidine nucleoside analogues. Bioorg. Med. Chem. 2008, 16, 5103-5108 (ISIIF2008: 3.075)


2D autocorrelation, CoMFA and CoMSIA modeling of protein tyrosine kinases’ inhibition by substituted pyrido[2,3-d]pyrimidine derivatives. Bioorg. Med. Chem. 2008, 16, 810-821 (ISIIF2008: 3.075)


Classification of conformational stability of protein mutants from 3D pseudo-folding graph representation of protein sequences using support vector machines. Proteins 2008, 70, 167-175 (ISIIF2008: 3.419)


Comparative modeling of the conformational stability of chymotrypsin inhibitor 2 protein mutants using amino acid sequence autocorrelation (AASA) and amino acid 3D autocorrelation (AA3DA) vectors and ensemble of Bayesian-regularized genetic neural networks. Mol. Simul. 2007, 33, 1045-1056 (ISIIF2007: 1.133)


Protein Radial Distribution Function (P-RDF) and Bayesian-Regularized Genetic Neural Networks for Modeling Protein Conformational Stability: Chymotrypsin Inhibitor 2 mutants. J. Mol. Graph. Model. 2007, 26, 748-759 (ISIIF2007: 1.932)


Classification of conformational stability of protein mutants from 2D graph representation of protein sequences using support vector machines. Mol. Simul. 2007, 33, 889-896 (ISIIF2007: 1.133)


Quantitative structure–activity relationship of rubiscolin analogues as δ opioid peptides using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). J. Agric. Food Chem. 2007, 55, 8101-8104 (ISIIF2007: 2.532)


Analysis of protegrin structure–activity relationships: the structural characteristics important for antimicrobial activity using smoothed amino acid sequence descriptors. Mol. Simul. 2007, 33, 689-702 (ISIIF2007: 1.133)


QSAR modeling of matrix metalloproteinase inhibition by N-hydroxy-α-phenylsulfonylacetamide derivatives. Bioorg. Med. Chem. 2007, 15, 6298-6310 (ISIIF2007: 2.662)


Proteometric study of ghrelin receptor function variations upon mutations using Amino Acid Sequence Autocorrelation Vectors and Genetic Algorithm-based Least Square Support Vector Machines. J. Mol. Graph. Model. 2007, 26, 166-178 (ISIIF2007: 1.932)


Amino acid sequence autocorrelation vectors and Bayesian-regularized genetic neural networks for modeling protein conformational stability: Gene V protein mutants. Proteins 2007, 67, 834-852 (ISIIF2007: 3.354)


QSAR analysis for heterocyclic antifungals. Bioorg. Med. Chem. 2007, 15, 2680-2689 (ISIIF2007: 2.662)


QSAR models for predicting the activity of non-peptide luteinizing hormone-releasing hormone (LHRH) antagonists derived from erythromycin A using quantum chemical properties. J. Mol. Model. 2007, 13, 465-476 (ISIIF2007: 1.669)


Quantitative Structure–Activity Relationship modeling of growth hormone secretagogues agonist activity of some tetrahydroisoquinoline 1-carboxamides. Chem. Biol. Drug Des. 2007, 69, 48-55 (ISIIF2007: 2.043)


Modeling of the inhibition constant (Ki) of some cruzain ketone-based inhibitors using 2D spatial autocorrelation vectors and data-diverse ensembles of Bayesian-regularized Genetic Neural Networks. QSAR Comb. Sci. 2007, 26, 27-40 (ISIIF2007: 2.117)


Modeling of acetylcholinesterase inhibition by tacrine analogues using Bayesian-regularized Genetic Neural Networks and ensemble averaging. J. Enzyme Inhib. Med. Chem. 2006, 21, 647-661 (ISIIF2006: 1.676)


Ensembles of Bayesian-regularized Genetic Neural Networks for modeling of acetylcholinesterase inhibition by huprines. Chem. Biol. Drug Des. 2006, 68, 201-212 (ISIIF2007: 2.043)


QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg. Med. Chem. 2006, 14, 5876-5889 (ISIIF2006: 2.624)


2D autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclin-dependent kinase inhibitors. Bull. Math. Biol. 2006, 68, 735–751 (ISIIF2006: 1.720)


Amino Acid Sequence Autocorrelation vectors and ensembles of Bayesian-Regularized Genetic Neural Networks for prediction of conformational stability of human lysozyme mutants. J. Chem. Inf. Model. 2006, 46, 1255-1268 (ISIIF2006: 3.423)


Linear and nonlinear QSAR study of N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives as matrix metalloproteinase inhibitors. Bioorg. Med. Chem. 2006, 14, 4137-4150 (ISIIF2006: 2.624)


Bayesian-regularized Genetic Neural Networks applied to the modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor. J. Mol. Graph. Model. 2006, 25, 410-422 (ISIIF2006: 2.371)


2D Autocorrelation modeling of the negative inotropic activity of Calcium Entry Blockers using Bayesian-Regularized Genetic Neural Networks. Bioorg. Med. Chem. 2006, 14, 3330-3340 (ISIIF2006: 2.624)


Modeling of activity of cyclic urea HIV-1 protease inhibitors using regularized-Artificial Neural Networks. Bioorg. Med. Chem. 2006, 14, 280-294 (ISIIF2006: 2.624)


Modeling of farnesyltransferase inhibition by some thiol and non-thiol peptidomimetic inhibitors using Genetic Neural Networks and RDF approaches. Bioorg. Med. Chem. 2006, 14, 200-213 (ISIIF2006: 2.624)


Linear and non-linear modeling of antifungal activity of some heterocyclic ring derivatives using Multiple Linear Regression and Bayesian-Regularized Neural Networks. J. Mol. Model. 2006, 12, 168-181 (ISIIF2006: 1.384)


Improved pharmacological properties for superoxide dismutase modified with mannan. Biotechnol. Appl. Biochem. 2006, 44, 159-165 (ISIIF2006: 1.903)


Genetic Neural Network modeling of the selective inhibition of the intermediate-conductance Ca2+-activated K+ channel by some triarylmethanes using topological charge indexes descriptors. J. Comput.-Aided Mol. Des. 2005, 19, 771-789 (ISIIF2005: 2.082)


Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo [3,4-d] pyrimidine derivatives using Artificial Neural Network Ensembles. J. Chem. Inf. Model. 2005, 45, 1884-1895 (ISIIF2005: 2.923)


2D autocorrelation modeling of the activity of trihalobenzocycloheptapyridine analogues as farnesyl protein transferase inhibitors. Mol. Simul. 2005, 31, 575-584 (ISIIF2005: 1.345)


Quantitative structure-activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds. Bioorg. Med. Chem. 2005, 13, 3269-3277 (ISIIF2005: 2.286)


Improved pharmacological properties for superoxide dismutase modified with carboxymethylcellulose. J. Bioact. Compat. Polym. 2005, 20, 557-570 (ISIIF2005: 0.951)


Supramolecular assembly of β-cyclodextrin-modified gold nanoparticles and Cu, Zn-superoxide dismutase on catalase. J. Mol. Catal. B Enzym. 2005, 35, 79-85 (ISIIF2005: 1.685)


Improved anti-inflammatory and pharmacokinetic properties for superoxide dismutase by chemical glycosidation with carboxymethylchitin. Macromol. Biosci. 2005, 5, 118-123 (ISIIF2005: 1.891)


Effects of β-cyclodextrin-dextran polymer on stability properties of trypsin. Biotechnol. Bioeng. 2003, 83, 743-747 (ISIIF2003: 2.173)


Immobilization of adamantane-modified cytochrome C at electrode surfaces through supramolecular interactions. Langmuir 2002, 18, 5051-5054 (ISIIF2002: 3.248)