Further development and validation of empirical scoring functions for structure-based binding affinity prediction.
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3D models of MBP, a biologically active metabolite of bisphenol A, in human estrogen receptor α and estrogen receptor βLarge scale characterization of the LC13 TCR and HLA-B8 structural landscape in reaction to 172 altered peptide ligands: a molecular dynamics simulation studyStructural characterization of the complex between alpha-naphthoflavone and human cytochrome P450 1B1Global rigid body modeling of macromolecular complexes against small-angle scattering dataDiazepam-bound GABAA receptor models identify new benzodiazepine binding-site ligandsSmall-molecule inhibitors of the MDM2-p53 protein-protein interaction to reactivate p53 function: a novel approach for cancer therapyAffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDBMolecular docking and structure-based drug design strategiesStructure-based virtual screening for drug discovery: a problem-centric reviewConformational transition pathway in the activation process of allosteric glucokinaseIntegrating multi-scale data on homologous recombination into a new recognition mechanism based on simulations of the RecA-ssDNA/dsDNA structureQuinalizarin as a potent, selective and cell-permeable inhibitor of protein kinase CK2Crystal structure of SsfS6, the putativeC-glycosyltransferase involved in SF2575 biosynthesisAutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingCreation of a free, Internet-accessible database: the Multiple Target Ligand DatabaseAutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock VinaVirtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsBifunctional homodimeric triokinase/FMN cyclase: contribution of protein domains to the activities of the human enzyme and molecular dynamics simulation of domain movementsSupport vector regression scoring of receptor-ligand complexes for rank-ordering and virtual screening of chemical librariesA machine learning approach to predicting protein-ligand binding affinity with applications to molecular dockingCharacterization of small molecule binding. I. Accurate identification of strong inhibitors in virtual screeningA consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring functionStructure and dynamic behavior of Toll-like receptor 2 subfamily triggered by malarial glycosylphosphatidylinositols of Plasmodium falciparumistar: a web platform for large-scale protein-ligand dockingDevelop and test a solvent accessible surface area-based model in conformational entropy calculationsAndrogen and Progesterone Receptors Are Targets for Bisphenol A (BPA), 4-Methyl-2,4-bis-(P-Hydroxyphenyl)Pent-1-Ene--A Potent Metabolite of BPA, and 4-Tert-Octylphenol: A Computational InsightEfficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble EnumerationVirtual high-throughput screening identifies mycophenolic acid as a novel RNA capping inhibitorStereo-selectivity of human serum albumin to enantiomeric and isoelectronic pollutants dissected by spectroscopy, calorimetry and bioinformaticsIdentification of inhibitors against Mycobacterium tuberculosis thiamin phosphate synthase, an important target for the development of anti-TB drugsVirtual screening, identification and in vitro testing of novel inhibitors of O-acetyl-L-serine sulfhydrylase of Entamoeba histolyticaAccessible high-throughput virtual screening molecular docking software for students and educatorsApplication of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)Inhibition of N-terminal lysines acetylation and transcription factor assembly by epirubicin induced deranged cell homeostasisCombining machine learning systems and multiple docking simulation packages to improve docking prediction reliability for network pharmacologyAnticancer compound plumbagin and its molecular targets: a structural insight into the inhibitory mechanisms using computational approachesThe rational design of specific peptide inhibitor against p38α MAPK at allosteric-site: a therapeutic modality for HNSCCComputational insights into the inhibitory mechanism of human AKT1 by an orally active inhibitor, MK-2206In silico screening for novel inhibitors of DNA polymerase III alpha subunit of Mycobacterium tuberculosis (MtbDnaE2, H37Rv)Multivariate PLS Modeling of Apicomplexan FabD-Ligand Interaction Space for Mapping Target-Specific Chemical Space and Pharmacophore Fingerprints
P2860
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P2860
Further development and validation of empirical scoring functions for structure-based binding affinity prediction.
description
2002 nî lūn-bûn
@nan
2002 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2002 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2002年の論文
@ja
2002年論文
@yue
2002年論文
@zh-hant
2002年論文
@zh-hk
2002年論文
@zh-mo
2002年論文
@zh-tw
2002年论文
@wuu
name
Further development and valida ...... d binding affinity prediction.
@ast
Further development and valida ...... d binding affinity prediction.
@en
Further development and valida ...... d binding affinity prediction.
@nl
type
label
Further development and valida ...... d binding affinity prediction.
@ast
Further development and valida ...... d binding affinity prediction.
@en
Further development and valida ...... d binding affinity prediction.
@nl
prefLabel
Further development and valida ...... d binding affinity prediction.
@ast
Further development and valida ...... d binding affinity prediction.
@en
Further development and valida ...... d binding affinity prediction.
@nl
P2093
P356
P1476
Further development and valida ...... d binding affinity prediction.
@en
P2093
Renxiao Wang
Shaomeng Wang
P2888
P356
10.1023/A:1016357811882
P577
2002-01-01T00:00:00Z
P5875
P6179
1036754279