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。A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
Christoph Gorgulla et al.
ISCIENCE (2021)
Lean-Docking: Exploiting Ligands' Predicted Docking Scores to Accelerate Molecular Docking
Francois Berenger et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
VirtualFlow Ants-Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization
Christoph Gorgulla et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)
Virtual Screening in the Cloud: How Big Is Big Enough?
Christoph Grebner et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms
Reed M. Stein et al.
NATURE (2020)
Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery
Francesco Gentile et al.
ACS CENTRAL SCIENCE (2020)
An open-source drug discovery platform enables ultra-large virtual screens
Christoph Gorgulla et al.
NATURE (2020)
Leveraging Uncertainty in Machine Learning Accelerates Biological Discovery and Design
Brian Hie et al.
CELL SYSTEMS (2020)
Structure-Based Virtual Screening of Ultra-Large Library Yields Potent Antagonists for a Lipid GPCR
Arman A. Sadybekov et al.
BIOMOLECULES (2020)
Drug discovery with explainable artificial intelligence
Jose Jimenez-Luna et al.
NATURE MACHINE INTELLIGENCE (2020)
Ultra-large library docking for discovering new chemotypes
Jiankun Lyu et al.
NATURE (2019)
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors
Kyle D. Konze et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Machine learning in chemoinformatics and drug discovery
Yu-Chen Lo et al.
DRUG DISCOVERY TODAY (2018)
The rise of deep learning in drug discovery
Hongming Chen et al.
DRUG DISCOVERY TODAY (2018)
Less is more: Sampling chemical space with active learning
Justin S. Smith et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling
Steven L. Dixon et al.
FUTURE MEDICINAL CHEMISTRY (2016)
Docking Screens for Novel Ligands Conferring New Biology
John J. Irwin et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
ZINC 15-Ligand Discovery for Everyone
Teague Sterling et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Machine learning methods in chemoinformatics
John B. O. Mitchell
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Ligand Pose and Orientational Sampling in Molecular Docking
Ryan G. Coleman et al.
PLOS ONE (2013)
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Lars Ruddigkeit et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
FRED Pose Prediction and Virtual Screening Accuracy
Mark McGann
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Rapid Context-Dependent Ligand Desolvation in Molecular Docking
Michael M. Mysinger et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
Paul C. D. Hawkins et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Epik:: a software program for pK a prediction and protonation state generation for drug-like molecules
John C. Shelley et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (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)
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)
Improved protein-ligand docking using GOLD
ML Verdonk et al.
PROTEINS-STRUCTURE FUNCTION AND GENETICS (2003)
JChem: Java applets and modules supporting chemical database handling from web browsers
F Csizmadia
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)
分享论文
