Beware of docking!
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[1] Jianfeng Pei,et al. Systems biology brings new dimensions for structure-based drug design. , 2014, Journal of the American Chemical Society.
[2] Baoxue Yang,et al. Developing Hypothetical Inhibition Mechanism of Novel Urea Transporter B Inhibitor , 2014, Scientific Reports.
[3] Torsten Schwede,et al. Modelling three-dimensional protein structures for applications in drug design. , 2014, Drug discovery today.
[4] Tzu-Chieh Hung,et al. In Silico Investigation of Traditional Chinese Medicine Compounds to Inhibit Human Histone Deacetylase 2 for Patients with Alzheimer's Disease , 2014, BioMed research international.
[5] Calvin Yu-Chian Chen,et al. Lead Screening for HIV-1 Integrase (IN) Inhibited by Traditional Chinese Medicine , 2014, BioMed research international.
[6] Hung-Jin Huang,et al. Lead Discovery for Alzheimer's Disease Related Target Protein RbAp48 from Traditional Chinese Medicine , 2014, BioMed research international.
[7] Kuan-Chung Chen,et al. Potential Protein Phosphatase 2A Agents from Traditional Chinese Medicine against Cancer , 2014, Evidence-based complementary and alternative medicine : eCAM.
[8] Calvin Yu-Chian Chen,et al. May disordered protein cause serious drug side effect? , 2014, Drug discovery today.
[9] Calvin Yu-Chian Chen,et al. Discovery of novel insomnia leads from screening traditional Chinese medicine database , 2014, Journal of biomolecular structure & dynamics.
[10] Edward W. Lowe,et al. Computational Methods in Drug Discovery , 2014, Pharmacological Reviews.
[11] Deok-Soo Kim,et al. GalaxyDock2: Protein–ligand docking using beta‐complex and global optimization , 2013, J. Comput. Chem..
[12] W. Tou,et al. How to design a drug for the disordered proteins? , 2013, Drug discovery today.
[13] Sally R. Ellingson,et al. VinaMPI: Facilitating multiple receptor high‐throughput virtual docking on high‐performance computers , 2013, J. Comput. Chem..
[14] Shoshana D. Brown,et al. Discovery of new enzymes and metabolic pathways using structure and genome context , 2013, Nature.
[15] Cheng Luo,et al. Computational methods for drug design and discovery: focus on China , 2013, Trends in Pharmacological Sciences.
[16] Reed B. Jacob,et al. DockoMatic 2.0: High Throughput Inverse Virtual Screening and Homology Modeling , 2013, J. Chem. Inf. Model..
[17] Calvin Yu-Chian Chen,et al. A novel integrated framework and improved methodology of computer-aided drug design. , 2013, Current topics in medicinal chemistry.
[18] Patricia C. Babbitt,et al. Prediction of function for the polyprenyl transferase subgroup in the isoprenoid synthase superfamily , 2013, Proceedings of the National Academy of Sciences.
[19] Christopher L. McClendon,et al. Substrate and Inhibitor-induced Dimerization and Cooperativity in Caspase-1 but Not Caspase-3* , 2013, The Journal of Biological Chemistry.
[20] Petra Schneider,et al. Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules , 2013, Molecular informatics.
[21] Su-Sen Chang,et al. Drug Design for Neuropathic Pain Regulation from Traditional Chinese Medicine , 2013, Scientific Reports.
[22] Hongyi Zhou,et al. FINDSITEcomb: A Threading/Structure-Based, Proteomic-Scale Virtual Ligand Screening Approach , 2013, J. Chem. Inf. Model..
[23] Phang-lang Chen,et al. A novel small molecule RAD51 inactivator overcomes imatinib-resistance in chronic myeloid leukaemia , 2013, EMBO molecular medicine.
[24] Jian Zhang,et al. How to Improve Docking Accuracy of AutoDock4.2: A Case Study Using Different Electrostatic Potentials , 2013, J. Chem. Inf. Model..
[25] Chaok Seok,et al. GalaxyDock: Protein-Ligand Docking with Flexible Protein Side-chains , 2012, J. Chem. Inf. Model..
[26] Anthony Nicholls,et al. Essential considerations for using protein-ligand structures in drug discovery. , 2012, Drug discovery today.
[27] Calvin Yu-Chian Chen,et al. Uroporphyrinogen Decarboxylase as a Potential Target for Specific Components of Traditional Chinese Medicine: A Virtual Screening and Molecular Dynamics Study , 2012, PloS one.
[28] M. Bhaskar,et al. Molecular modeling, docking and ADMET studies towards development of novel Disopyramide analogs for potential inhibition of human voltage gated sodium channel proteins , 2012, Bioinformation.
[29] Calvin Yu-Chian Chen,et al. In Silico Identification of Potent Pancreatic Triacylglycerol Lipase Inhibitors from Traditional Chinese Medicine , 2012, PloS one.
[30] Didier Rognan,et al. Comparison and Druggability Prediction of Protein-Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes , 2012, J. Chem. Inf. Model..
[31] Jean-François Gibrat,et al. Automatic modeling of mammalian olfactory receptors and docking of odorants. , 2012, Protein engineering, design & selection : PEDS.
[32] Stefano Piana,et al. Refinement of protein structure homology models via long, all‐atom molecular dynamics simulations , 2012, Proteins.
[33] B. Tidor,et al. Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. , 2012, Journal of medicinal chemistry.
[34] Adrià Cereto-Massagué,et al. DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets , 2012, Bioinform..
[35] Jung-Hsin Lin,et al. idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach , 2012, Nucleic Acids Res..
[36] Jeffrey Skolnick,et al. FINDSITE(X): a structure-based, small molecule virtual screening approach with application to all identified human GPCRs. , 2012, Molecular pharmaceutics.
[37] Ajay N. Jain,et al. Surflex-Dock: Docking benchmarks and real-world application , 2012, Journal of Computer-Aided Molecular Design.
[38] David Ryan Koes,et al. ZINCPharmer: pharmacophore search of the ZINC database , 2012, Nucleic Acids Res..
[39] Matthew P. Jacobson,et al. Investigation of the Proteolytic Functions of an Expanded Cercarial Elastase Gene Family in Schistosoma mansoni , 2012, PLoS neglected tropical diseases.
[40] Jacob D. Durrant,et al. AutoClickChem: Click Chemistry in Silico , 2012, PLoS Comput. Biol..
[41] Chieh-Hsi Wu,et al. Computational analysis of novel drugs designed for use as acetylcholinesterase inhibitors and histamine H3 receptor antagonists for Alzheimer's disease by docking, scoring and de novo evolution , 2012, Molecular medicine reports.
[42] Yang Zhang,et al. BSP‐SLIM: A blind low‐resolution ligand‐protein docking approach using predicted protein structures , 2012, Proteins.
[43] Po-Yuan Chen,et al. Computational pharmaceutical analysis of anti-Alzheimer's Chinese medicine Coptidis Rhizoma alkaloids. , 2011, Molecular medicine reports.
[44] Brian K. Shoichet,et al. Statistical Potential for Modeling and Ranking of Protein-Ligand Interactions , 2011, J. Chem. Inf. Model..
[45] Yang Zhang,et al. Atomic-level protein structure refinement using fragment-guided molecular dynamics conformation sampling. , 2011, Structure.
[46] Calvin Yu-Chian Chen,et al. Two Birds with One Stone? Possible Dual-Targeting H1N1 Inhibitors from Traditional Chinese Medicine , 2011, PLoS Comput. Biol..
[47] Jacob D. Durrant,et al. NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function , 2011, J. Chem. Inf. Model..
[48] A. Yang,et al. A practical synthesis of zanamivir phosphonate congeners with potent anti-influenza activity. , 2011, Journal of the American Chemical Society.
[49] Calvin Yu-Chian Chen,et al. Identification of Potent EGFR Inhibitors from TCM Database@Taiwan , 2011, PLoS Comput. Biol..
[50] J. L. Ding,et al. Delineation of Lipopolysaccharide (LPS)-binding Sites on Hemoglobin , 2011, The Journal of Biological Chemistry.
[51] Kai-Wei Chang,et al. In silico pharmacology suggests ginger extracts may reduce stroke risks. , 2011, Molecular bioSystems.
[52] Xiaofeng Liu,et al. SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening , 2011, J. Chem. Inf. Model..
[53] Álvaro Cortés Cabrera,et al. VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface , 2011, J. Comput. Aided Mol. Des..
[54] Changhee Lee,et al. BetaDock: Shape-Priority Docking Method Based on Beta-Complex , 2011, Journal of biomolecular structure & dynamics.
[55] Kai-Wei Chang,et al. iSMART: An Integrated Cloud Computing Web Server for Traditional Chinese Medicine for Online Virtual Screening, de novo Evolution and Drug Design , 2011, Journal of biomolecular structure & dynamics.
[56] David Ryan Koes,et al. Pharmer: Efficient and Exact Pharmacophore Search , 2011, J. Chem. Inf. Model..
[57] Kai-Wei Chang,et al. iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan , 2011, J. Comput. Aided Mol. Des..
[58] Aurélien Grosdidier,et al. SwissDock, a protein-small molecule docking web service based on EADock DSS , 2011, Nucleic Acids Res..
[59] Ora Schueler-Furman,et al. Rosetta FlexPepDock web server—high resolution modeling of peptide–protein interactions , 2011, Nucleic Acids Res..
[60] Matteo Floris,et al. Swimming into peptidomimetic chemical space using pepMMsMIMIC , 2011, Nucleic Acids Res..
[61] Chih-Jen Lin,et al. LIBSVM: A library for support vector machines , 2011, TIST.
[62] Matthew P Jacobson,et al. Turning a protein kinase on or off from a single allosteric site via disulfide trapping , 2011, Proceedings of the National Academy of Sciences.
[63] Mark McGann,et al. FRED Pose Prediction and Virtual Screening Accuracy , 2011, J. Chem. Inf. Model..
[64] Calvin Yu-Chian Chen,et al. TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico , 2011, PloS one.
[65] Reed B. Jacob,et al. Dockomatic - automated ligand creation and docking , 2010, BMC Research Notes.
[66] Rui M. V. Abreu,et al. MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters , 2010, J. Cheminformatics.
[67] Stéphanie Pérot,et al. Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery. , 2010, Drug discovery today.
[68] Alessandro Pedretti,et al. Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0 , 2010, J. Comput. Aided Mol. Des..
[69] Kai-Cheng Hsu,et al. SiMMap: a web server for inferring site-moiety map to recognize interaction preferences between protein pockets and compound moieties , 2010, Nucleic Acids Res..
[70] A. Yang,et al. Analogs of zanamivir with modified C4-substituents as the inhibitors against the group-1 neuraminidases of influenza viruses. , 2010, Bioorganic & medicinal chemistry.
[71] Dominique Douguet,et al. e-LEA3D: a computational-aided drug design web server , 2010, Nucleic Acids Res..
[72] Kai Huang,et al. PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach , 2010, Nucleic Acids Res..
[73] Bert L. de Groot,et al. Ligand docking and binding site analysis with PyMOL and Autodock/Vina , 2010, J. Comput. Aided Mol. Des..
[74] Michael K. Gilson,et al. Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance , 2010, Journal of Virology.
[75] A. Yang,et al. Development of GlcNAc-inspired iminocyclitiols as potent and selective N-acetyl-beta-hexosaminidase inhibitors. , 2010, ACS chemical biology.
[76] Mark S. Johnson,et al. Accurate conformation‐dependent molecular electrostatic potentials for high‐throughput in silico drug discovery , 2009, J. Comput. Chem..
[77] David S. Goodsell,et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..
[78] Calvin Yu-Chian Chen,et al. Weighted Equation and Rules—A Novel Concept for Evaluating Protein-Ligand Interaction , 2009, Journal of biomolecular structure & dynamics.
[79] Liwei Li,et al. BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome , 2009, Nucleic Acids Res..
[80] Zsolt Bikádi,et al. Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock , 2009, J. Cheminformatics.
[81] Michael M. Mysinger,et al. Automated Docking Screens: A Feasibility Study , 2009, Journal of medicinal chemistry.
[82] C. Tseng,et al. Bioactivity-guided screening identifies pheophytin a as a potent anti-hepatitis C virus compound from Lonicera hypoglauca Miq. , 2009, Biochemical and biophysical research communications.
[83] A. Olson,et al. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..
[84] I. Kuntz,et al. DOCK 6: combining techniques to model RNA-small molecule complexes. , 2009, RNA.
[85] Michal Brylinski,et al. FINDSITELHM: A Threading-Based Approach to Ligand Homology Modeling , 2009, PLoS Comput. Biol..
[86] Pierre Tufféry,et al. wwLigCSRre: a 3D ligand-based server for hit identification and optimization , 2009, Nucleic Acids Res..
[87] Roman G. Efremov,et al. PLATINUM: a web tool for analysis of hydrophobic/hydrophilic organization of biomolecular complexes , 2009, Bioinform..
[88] B. Shoichet,et al. Molecular docking and ligand specificity in fragment-based inhibitor discovery. , 2009, Nature chemical biology.
[89] Eli S. Groban,et al. The molecular basis of species-specific ligand activation of trace amine-associated receptor 1 (TAAR(1)). , 2009, ACS chemical biology.
[90] Bruce Tidor,et al. Additivity in the analysis and design of HIV protease inhibitors. , 2009, Journal of medicinal chemistry.
[91] Mark S. Johnson,et al. ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential , 2009, J. Chem. Inf. Model..
[92] Lauren K. Wolf,et al. digital briefs: NEW SOFTWARE AND WEBSITES FOR THE CHEMICAL ENTERPRISE , 2009 .
[93] Thomas Stützle,et al. Empirical Scoring Functions for Advanced Protein-Ligand Docking with PLANTS , 2009, J. Chem. Inf. Model..
[94] Bruce Tidor,et al. Aglycosylated immunoglobulin G1 variants productively engage activating Fc receptors , 2008, Proceedings of the National Academy of Sciences.
[95] Santiago Vilar,et al. Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery. , 2008, Current topics in medicinal chemistry.
[96] Fedor N. Novikov,et al. Lead finder: an approach to improve accuracy of protein-ligand docking, binding energy estimation, and virtual screening. , 2008, Journal of chemical information and modeling.
[97] Arno Formella,et al. Superimposé: a 3D structural superposition server , 2008, Nucleic Acids Res..
[98] Amiram Goldblum,et al. High quality binding modes in docking ligands to proteins , 2008, Proteins.
[99] Hong Cao,et al. HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. , 2008, Journal of the American Chemical Society.
[100] A. Yang,et al. Factor Xa Active Site Substrate Specificity with Substrate Phage Display and Computational Molecular Modeling* , 2008, Journal of Biological Chemistry.
[101] Matthew P Jacobson,et al. Toward deciphering the code to aminergic G protein-coupled receptor drug design. , 2008, Chemistry & biology.
[102] David Lagorce,et al. MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening , 2008, BMC Bioinformatics.
[103] B. Tidor,et al. Novel Method for Probing the Specificity Binding Profile of Ligands: Applications to HIV Protease , 2008, Chemical biology & drug design.
[104] Jaques Reifman,et al. DOVIS: an implementation for high-throughput virtual screening using AutoDock , 2008, BMC Bioinformatics.
[105] Junichi Goto,et al. ASEDock-Docking Based on Alpha Spheres and Excluded Volumes , 2008, J. Chem. Inf. Model..
[106] B. Tidor,et al. Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV‐1 protease , 2008, Proteins.
[107] A. Yang,et al. Design, synthesis, and evaluation of trifluoromethyl ketones as inhibitors of SARS-CoV 3CL protease , 2008, Bioorganic & Medicinal Chemistry.
[108] Zsolt Zsoldos,et al. LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening , 2008, J. Comput. Aided Mol. Des..
[109] Markus Wagener,et al. A flexible approach to induced fit docking. , 2007, Journal of medicinal chemistry.
[110] Zengjian Hu,et al. Windock: Structure‐based drug discovery on windows‐based PCs , 2007, J. Comput. Chem..
[111] Jeremy R. Greenwood,et al. Epik: a software program for pKa prediction and protonation state generation for drug-like molecules , 2007, J. Comput. Aided Mol. Des..
[112] B. Tidor,et al. Computational design of antibody-affinity improvement beyond in vivo maturation , 2007, Nature Biotechnology.
[113] An-Suei Yang,et al. Synthesis of tamiflu and its phosphonate congeners possessing potent anti-influenza activity. , 2007, Journal of the American Chemical Society.
[114] A. Yang,et al. Structure‐Based Design and Synthesis of Highly Potent SARS‐CoV 3CL Protease Inhibitors , 2007, Chembiochem : a European journal of chemical biology.
[115] Michel F Sanner,et al. FLIPDock: Docking flexible ligands into flexible receptors , 2007, Proteins.
[116] Heidi J. Imker,et al. Prediction and assignment of function for a divergent N-succinyl amino acid racemase. , 2007, Nature chemical biology.
[117] Aniko Simon,et al. eHiTS: a new fast, exhaustive flexible ligand docking system. , 2007, Journal of molecular graphics & modelling.
[118] Pankaj Sharma,et al. ParDOCK: an all atom energy based Monte Carlo docking protocol for protein-ligand complexes. , 2007, Protein and peptide letters.
[119] Robert P. Sheridan,et al. Comparison of Topological, Shape, and Docking Methods in Virtual Screening , 2007, J. Chem. Inf. Model..
[120] Joannis Apostolakis,et al. GlamDock: Development and Validation of a New Docking Tool on Several Thousand Protein-Ligand Complexes , 2007, J. Chem. Inf. Model..
[121] I. Tuñón,et al. Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues. , 2007, Bioorganic & medicinal chemistry.
[122] Aurélien Grosdidier,et al. EADock: Docking of small molecules into protein active sites with a multiobjective evolutionary optimization , 2007, Proteins.
[123] Philip M. Dean,et al. QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity , 2007, J. Chem. Inf. Model..
[124] Hong Cao,et al. Design of Mutation‐resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis , 2007, Chemical biology & drug design.
[125] Matthew R. Lee,et al. Improving Docking Accuracy through Molecular Mechanics Generalized Born Optimization and Scoring. , 2007, Journal of chemical theory and computation.
[126] Christopher R. Corbeil,et al. Docking Ligands into Flexible and Solvated Macromolecules, 1. Development and Validation of FITTED 1.0 , 2007, J. Chem. Inf. Model..
[127] Thierry Langer,et al. Efficient overlay of small organic molecules using 3D pharmacophores , 2007, J. Comput. Aided Mol. Des..
[128] Joannis Apostolakis,et al. Graph-Based Molecular Alignment (GMA) , 2007, J. Chem. Inf. Model..
[129] A. Caflisch,et al. Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking. , 2006, Journal of medicinal chemistry.
[130] Julian Tirado-Rives,et al. Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding. , 2006, Journal of medicinal chemistry.
[131] Bruce Tidor,et al. Rational design of new binding specificity by simultaneous mutagenesis of calmodulin and a target peptide. , 2006, Biochemistry.
[132] Po-Huang Liang,et al. Structure-based drug design and structural biology study of novel nonpeptide inhibitors of severe acute respiratory syndrome coronavirus main protease. , 2006, Journal of medicinal chemistry.
[133] G. Pujadas,et al. BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock , 2006, Bioinform..
[134] Laetitia Martin-Chanas,et al. kinDOCK: a tool for comparative docking of protein kinase ligands , 2006, Nucleic Acids Res..
[135] Xavier Morelli,et al. GFscore: A General Nonlinear Consensus Scoring Function for High-Throughput Docking , 2006, J. Chem. Inf. Model..
[136] Thy-Hou Lin,et al. Discovery of a novel family of SARS-CoV protease inhibitors by virtual screening and 3D-QSAR studies. , 2006, Journal of medicinal chemistry.
[137] Miklos Feher,et al. Consensus scoring for protein-ligand interactions. , 2006, Drug discovery today.
[138] René Thomsen,et al. MolDock: a new technique for high-accuracy molecular docking. , 2006, Journal of medicinal chemistry.
[139] Bruce Tidor,et al. Optimal charges in lead progression: a structure-based neuraminidase case study. , 2006, Journal of medicinal chemistry.
[140] Bruce Tidor,et al. Design of improved protein inhibitors of HIV‐1 cell entry: Optimization of electrostatic interactions at the binding interface , 2005, Proteins.
[141] Andrea Musacchio,et al. Defining Cdk5 ligand chemical space with small molecule inhibitors of tau phosphorylation. , 2005, Chemistry & biology.
[142] Ruth Nussinov,et al. PatchDock and SymmDock: servers for rigid and symmetric docking , 2005, Nucleic Acids Res..
[143] C. Venkatachalam,et al. LigScore: a novel scoring function for predicting binding affinities. , 2005, Journal of molecular graphics & modelling.
[144] Jinn-Moon Yang,et al. GEMDOCK: A generic evolutionary method for molecular docking , 2004, Proteins.
[145] Matthew P. Repasky,et al. Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. , 2004, Journal of medicinal chemistry.
[146] Richard D. Taylor,et al. Improved protein–ligand docking using GOLD , 2003, Proteins.
[147] Robert D. Clark,et al. Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching , 2003, J. Chem. Inf. Comput. Sci..
[148] C. Dominguez,et al. HADDOCK: a protein-protein docking approach based on biochemical or biophysical information. , 2003, Journal of the American Chemical Society.
[149] Gert Vriend,et al. Increasing the precision of comparative models with YASARA NOVA—a self‐parameterizing force field , 2002, Proteins.
[150] Anna Marabotti,et al. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. , 2002, Journal of medicinal chemistry.
[151] W Patrick Walters,et al. Prediction of 'drug-likeness'. , 2002, Advanced drug delivery reviews.
[152] Peter J. Fleming,et al. Combinatorial Library Design Using a Multiobjective Genetic Algorithm , 2002, J. Chem. Inf. Comput. Sci..
[153] Yuan-Ping Pang,et al. EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases , 2001, J. Comput. Chem..
[154] A. Caflisch,et al. Fragment-Based Flexible Ligand Docking by Evolutionary Optimization , 2001, Biological chemistry.
[155] A. Caflisch,et al. Efficient electrostatic solvation model for protein‐fragment docking , 2001, Proteins.
[156] Thomas Lengauer,et al. Evaluation of the FLEXX incremental construction algorithm for protein–ligand docking , 1999, Proteins.
[157] Jaime Prilusky,et al. Automated analysis of interatomic contacts in proteins , 1999, Bioinform..
[158] Y. Martin,et al. A general and fast scoring function for protein-ligand interactions: a simplified potential approach. , 1999, Journal of medicinal chemistry.
[159] Hans-Joachim Böhm,et al. Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs , 1998, J. Comput. Aided Mol. Des..
[160] Nir Friedman,et al. Bayesian Network Classifiers , 1997, Machine Learning.
[161] Ajay N. Jain. Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities , 1996, J. Comput. Aided Mol. Des..
[162] A. N. Jain,et al. Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites. , 1996, Chemistry & biology.
[163] Gareth Jones,et al. A genetic algorithm for flexible molecular overlay and pharmacophore elucidation , 1995, J. Comput. Aided Mol. Des..
[164] Gennady M Verkhivker,et al. Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming. , 1995, Chemistry & biology.
[165] M. Mizutani,et al. Rational automatic search method for stable docking models of protein and ligand. , 1994, Journal of molecular biology.
[166] Ruben Abagyan,et al. ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation , 1994, J. Comput. Chem..
[167] Robert P. Sheridan,et al. FLOG: A system to select ‘quasi-flexible’ ligands complementary to a receptor of known three-dimensional structure , 1994, J. Comput. Aided Mol. Des..
[168] Randy J. Read,et al. A multiple‐start Monte Carlo docking method , 1992 .
[169] S. Chatterjee,et al. Influential Observations, High Leverage Points, and Outliers in Linear Regression , 1986 .
[170] G. N. Ramachandran,et al. Stereochemistry of polypeptide chain configurations. , 1963, Journal of molecular biology.
[171] Kenneth M. Merz,et al. Drug Design : Structure-and Ligand-Based Approaches , 2017 .
[172] Jens Meiler,et al. Rosetta Ligand docking with flexible XML protocols. , 2012, Methods in molecular biology.
[173] Matthew L. Danielson,et al. Computer-aided drug design platform using PyMOL , 2011, J. Comput. Aided Mol. Des..
[174] Reed B. Jacob,et al. DockoMatic - Automated Peptide Analog Creation for High Throughput Virtual Screening , 2011 .
[175] W. Sippl,et al. ARA D OCK S – A framework for molecular docking with population-based metaheuristics , 2010 .
[176] R. Nussinov,et al. A Novel Approach for Efficient Pharmacophore-based Virtual Screening: Method and Applications , 2009 .
[177] Joannis Apostolakis,et al. Similarity Based Docking , 2008, J. Chem. Inf. Model..
[178] C. Venkatachalam,et al. LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites. , 2003, Journal of molecular graphics & modelling.
[179] S Vajda,et al. Flexible docking and design. , 1995, Annual review of biophysics and biomolecular structure.
[180] R. Glen,et al. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. , 1995, Journal of molecular biology.
[181] D. Goodsell,et al. Automated docking of substrates to proteins by simulated annealing , 1990, Proteins.
[182] Kuan-Chung Chen,et al. Research Article in Silico Identification of Potent Ppar-í Μí»¾ Agonists from Traditional Chinese Medicine: a Bioactivity Prediction, Virtual Screening, and Molecular Dynamics Study , 2022 .
[183] Data and text,et al. BIOINFORMATICS APPLICATIONS , 2022 .