Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets

Virtual Screening Techniques and Current Computational Infrastructures

(2016) Jason H. Haga et al.   CURRENT PHARMACEUTICAL DESIGN

1001 Ways to run AutoDock Vina for virtual screening

(2016) Mohammad Mahdi Jaghoori et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets

(2016) Renata Rachide Nunes et al.   MEMORIAS DO INSTITUTO OSWALDO CRUZ

Computational protein–ligand docking and virtual drug screening with the AutoDock suite

(2016) Stefano Forli et al.   Nature Protocols

DOCK 6: Impact of new features and current docking performance

(2015) William J. Allen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure-based drug design studies of the interactions ofent-kaurane diterpenes derived from Wedelia paludosa with the Plasmodium falciparumsarco/endoplasmic reticulum Ca2+-ATPase PfATP6

(2015) Daniel Silqueira Martins Guimarães et al.   MEMORIAS DO INSTITUTO OSWALDO CRUZ

Molecular Docking and Structure-Based Drug Design Strategies

(2015) Leonardo Ferreira et al.   MOLECULES

Hit and lead criteria in drug discovery for infectious diseases of the developing world

(2015) Kei Katsuno et al.   NATURE REVIEWS DRUG DISCOVERY

References

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(2014) Bingjie Hu et al.   Journal of Cheminformatics

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

(2014) Sergio Ruiz-Carmona et al.   PLoS Computational Biology

Docking Challenge: Protein Sampling and Molecular Docking Performance

(2013) Khaled M. Elokely et al.   Journal of Chemical Information and Modeling

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

(2013) José Diogo L. Dutra et al.   Journal of Chemical Theory and Computation

The future of the protein data bank

(2012) Helen M. Berman et al.   BIOPOLYMERS

Synthesis, characterization and pharmacological study of 4,5-dihydropyrazolines carrying pyrimidine moiety

(2012) Adithya Adhikari et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Inverse virtual screening studies of selected natural compounds from cerrado

(2012) Ana Paula Carregal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Surflex-Dock: Docking benchmarks and real-world application

(2012) Russell Spitzer et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

FRED and HYBRID docking performance on standardized datasets

(2012) Mark McGann   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Integration of Virtual and High Throughput Screening in Lead Discovery Settings

(2011) Timea Polgar et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

State-of-the-art in ligand-based virtual screening

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

Drug discovery in the next decade: innovation needed ASAP

(2011) Youssef L. Bennani   DRUG DISCOVERY TODAY

FRED Pose Prediction and Virtual Screening Accuracy

(2011) Mark McGann   Journal of Chemical Information and Modeling

Integração das técnicas de triagem virtual e triagem biológica automatizada em alta escala: oportunidades e desafios em P&D de fármacos

(2011) Rafaela S Ferreira et al.   QUIMICA NOVA

Virtual Screening in Drug Design and Development

(2010) Sergio F. Sousa et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Evaluation of various inverse docking schemes in multiple targets identification

(2010) Liu Hui-fang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Structure-Based Approaches to Target Fishing and Ligand Profiling

(2010) Didier Rognan   Molecular Informatics

Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

(2010) Sheng-You Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The influence of lead discovery strategies on the properties of drug candidates

(2009) György M. Keserü et al.   NATURE REVIEWS DRUG DISCOVERY

DynaDock: A new molecular dynamics-based algorithm for protein-peptide docking including receptor flexibility

(2009) Iris Antes   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Virtual Screening of Drugs: Score Functions, Docking, and Drug Design

(2008) Ardala Breda et al.   Current Computer-Aided Drug Design