相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。ID-Score: A New Empirical Scoring Function Based on a Comprehensive Set of Descriptors Related to Protein-Ligand Interactions
Guo-Bo Li et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Selective Flexibility of Side-Chain Residues Improves VEGFR-2 Docking Score using AutoDock Vina
Rui M. V. Abreu et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2012)
Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with FORECASTER, a Novel Platform for Drug Discovery
Eric Therrien et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
ZINC: A Free Tool to Discover Chemistry for Biology
John J. Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification
Pedro J. Ballester et al.
JOURNAL OF THE ROYAL SOCIETY INTERFACE (2012)
Structure-based drug design to augment hit discovery
Subha Kalyaanamoorthy et al.
DRUG DISCOVERY TODAY (2011)
CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes (vol 51, pg 2036, 2011)
James B. Dunbar et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes
James B. Dunbar et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Comments on Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets: Significance for the Validation of Scoring Functions
Pedro J. Ballester et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Accelerating Molecular Docking Calculations Using Graphics Processing Units
Oliver Korb et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Multilevel Parallelization of AutoDock 4.2
Andrew P. Norgan et al.
JOURNAL OF CHEMINFORMATICS (2011)
VSDK: Virtual screening of small molecules using AutoDock Vina on Windows platform
Natsumi Baba et al.
BIOINFORMATION (2011)
VSDocker: a tool for parallel high-throughput virtual screening using AutoDock on Windows-based computer clusters
Nikita D. Prakhov et al.
BIOINFORMATICS (2010)
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
Pedro J. Ballester et al.
BIOINFORMATICS (2010)
Protein Pockets: Inventory, Shape, and Comparison
Ryan G. Coleman et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
Daniel Seeliger et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
Max W. Chang et al.
PLOS ONE (2010)
MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters
Rui MV Abreu et al.
Journal of Cheminformatics (2010)
Comparative Assessment of Scoring Functions on a Diverse Test Set
Tiejun Cheng et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Empirical Scoring Functions for Advanced Protein-Ligand Docking with PLANTS
Oliver Korb et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Automated Docking Screens: A Feasibility Study
John J. Irwin et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
DOCK 6: Combining techniques to model RNA-small molecule complexes
P. Therese Lang et al.
RNA (2009)
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
N. Moitessier et al.
BRITISH JOURNAL OF PHARMACOLOGY (2008)
Binding MOAD, a high-quality protein-ligand database
Mark L. Benson et al.
NUCLEIC ACIDS RESEARCH (2008)
Parallel implementation of AutoDock
Prashant Khodade et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2007)
Docking ligands into flexible and solvated macromolecules. 1. Development and validation of FITTED 1.0
Christopher R. Corbeil et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Binding MOAD (Mother of All Databases)
LG Hu et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)
The PDBbind database: Methodologies and updates
RX Wang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
LEA3D: A computer-aided ligand design for structure-based drug design
D Douguet et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
ZINC - A free database of commercially available compounds for virtual screening
JJ Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Discovery of a novel binding trench in HIV integrase
JR Schames et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
The PDBbind database: Collection of binding affinities for protein-ligand complexes with known three-dimensional structures
RX Wang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Announcing the worldwide Protein Data Bank
H Berman et al.
NATURE STRUCTURAL BIOLOGY (2003)
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
RX Wang et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)