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。BgN-Score and BsN-Score: Bagging and boosting based ensemble neural networks scoring functions for accurate binding affinity prediction of protein-ligand complexes
Hossam M. Ashtawy et al.
BMC BIOINFORMATICS (2015)
Machine-learning approaches in drug discovery: methods and applications
Antonio Lavecchia
DRUG DISCOVERY TODAY (2015)
Comparative assessment of machine-learning scoring functions on PDBbind 2013
Mohamed A. Khamis et al.
ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE (2015)
A Comparative Assessment of Predictive Accuracies of Conventional and Machine Learning Scoring Functions for Protein-Ligand Binding Affinity Prediction
Hossam M. Ashtawy et al.
IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS (2015)
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Raghunathan Ramakrishnan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets
Hongjian Li et al.
MOLECULAR INFORMATICS (2015)
Low-Quality Structural and Interaction Data Improves Binding Affinity Prediction via Random Forest
Hongjian Li et al.
MOLECULES (2015)
Machine learning applications in genetics and genomics
Maxwell W. Libbrecht et al.
NATURE REVIEWS GENETICS (2015)
Optimizing the affinity and specificity of ligand binding with the inclusion of solvation effect
Zhiqiang Yan et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2015)
Machine learning: Trends, perspectives, and prospects
M. I. Jordan et al.
SCIENCE (2015)
Pharmacophore-Based Similarity Scoring for DOCK
Lingling Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Improved protein-ligand binding affinity prediction by using a curvature-dependent surface-area model
Yang Cao et al.
BIOINFORMATICS (2014)
Substituting random forest for multiple linear regression improves binding affinity prediction of scoring functions: Cyscore as a case study
Hongjian Li et al.
BMC BIOINFORMATICS (2014)
Does a More Precise Chemical Description of Protein-Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?
Pedro J. Ballester et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results
Yan Li et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Beware of Machine Learning-Based Scoring Functions-On the Danger of Developing Black Boxes
Joffrey Gabel et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Comparative Assessment of Scoring Functions on an Updated Benchmark: 1. Compilation of the Test Set
Yan Li et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Drug repositioning by structure-based virtual screening
Dik-Lung Ma et al.
CHEMICAL SOCIETY REVIEWS (2013)
Virtual Screening Strategies in Drug Discovery: A Critical Review
A. Lavecchia et al.
CURRENT MEDICINAL CHEMISTRY (2013)
Binding Affinity Prediction for Protein-Ligand Complexes Based on β Contacts and B Factor
Qian Liu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
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)
Characterization of Small Molecule Binding. I. Accurate Identification of Strong Inhibitors in Virtual Screening
Bo Ding et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
SFCscore(RF): A Random Forest-Based Scoring Function for Improved Affinity Prediction of Protein-Ligand Complexes
David Zilian et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise
David Ryan Koes et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Optimization of molecular docking scores with support vector rank regression
Wei Wang et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2013)
Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review
Tiejun Cheng et al.
AAPS JOURNAL (2012)
CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes
James B. Dunbar et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Support Vector Regression Scoring of Receptor-Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries
Liwei Li et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Construction and Test of Ligand Decoy Sets Using MDock: Community Structure-Activity Resource Benchmarks for Binding Mode Prediction
Sheng-You Huang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
NNScore 2.0: A Neural-Network Receptor-Ligand Scoring Function
Jacob D. Durrant et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Can We Trust Docking Results? Evaluation of Seven Commonly Used Programs on PDBbind Database
Dariusz Plewczynski et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
Pedro J. Ballester et al.
BIOINFORMATICS (2010)
NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein-Ligand Complexes
Jacob D. Durrant et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions
Sheng-You Huang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
Noel M. O'Boyle et al.
CHEMISTRY CENTRAL JOURNAL (2008)
Virtual Screening and Its Integration with Modern Drug Design Technologies
Adriano Andricopulo et al.
CURRENT MEDICINAL CHEMISTRY (2008)
Assessment of programs for ligand binding affinity prediction
Ryangguk Kim et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Virtual screening strategies in drug discovery
Campbell McInnes
CURRENT OPINION IN CHEMICAL BIOLOGY (2007)
Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
Ajay N. Jain
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)
A semiempirical free energy force field with charge-based desolvation
Ruth Huey et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
Richard A. Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
A critical assessment of docking programs and scoring functions
Gregory L. Warren et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
General and targeted statistical potentials for protein-ligand interactions
WTM Mooij et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)
The PDBbind database: Methodologies and updates
RX Wang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
LigScore:: a novel scoring function for predicting binding affinities
A Krammer et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2005)
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
RA Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Glide: A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening
TA Halgren et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
E Perola et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2004)
Virtual screening of chemical libraries
BK Shoichet
NATURE (2004)
Predicting protein-ligand binding affinities: a low scoring game?
PM Marsden et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2004)
Assessing scoring functions for protein-ligand interactions
P Ferrara 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)
Comparative evaluation of 11 scoring functions for molecular docking
RX Wang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2003)
Surflex: Fully automatic flexible molecular docking using a molecular similarity-based search engine
AN Jain
JOURNAL OF MEDICINAL CHEMISTRY (2003)
LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
CM Venkatachalam et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2003)
Structure-based virtual screening: an overview
PD Lyne
DRUG DISCOVERY TODAY (2002)
Principles of docking: An overview of search algorithms and a guide to scoring functions
I Halperin et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2002)
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)
分享论文
