Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

Use of DEKOIS 2.0 to gain insights for virtual screening

(2014) Frank M Boeckler et al.   Journal of Cheminformatics

Scoring Functions for Prediction of Protein-Ligand Interactions

(2013) Jui-Chih Wang et al.   CURRENT PHARMACEUTICAL DESIGN

How far can virtual screening take us in drug discovery?

(2013) Supratik Kar et al.   Expert Opinion on Drug Discovery

Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

(2013) Matthias R. Bauer et al.   Journal of Chemical Information and Modeling

Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review

(2012) Tiejun Cheng et al.   AAPS Journal

Virtual Target Screening: Validation Using Kinase Inhibitors

(2012) Daniel N. Santiago et al.   Journal of Chemical Information and Modeling

Numerical Errors and Chaotic Behavior in Docking Simulations

(2012) Miklos Feher et al.   Journal of Chemical Information and Modeling

Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study

(2012) Arghya Barman et al.   Journal of Chemical Information and Modeling

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test

(2012) John W. Liebeschuetz et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2

(2012) S. M. Vogel et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

DEKOIS: Demanding Evaluation Kits for Objectivein SilicoScreening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions

(2011) Simon M. Vogel et al.   Journal of Chemical Information and Modeling

pKa based protonation states and microspecies for protein–ligand docking

(2010) Tim ten Brink et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

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

Structure-Based Virtual Ligand Screening: Recent Success Stories

(2009) Bruno Villoutreix et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Targeted scoring functions for virtual screening

(2009) Markus H.J. Seifert   DRUG DISCOVERY TODAY

Effect of Input Differences on the Results of Docking Calculations

(2009) Miklos Feher et al.   Journal of Chemical Information and Modeling

Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results

(2009) Tim ten Brink et al.   Journal of Chemical Information and Modeling

The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual Screening

(2009) Tuomo Kalliokoski et al.   Journal of Chemical Information and Modeling

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

(2009) Sebastian G. Rohrer et al.   Journal of Chemical Information and Modeling

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

Identification of Death-Associated Protein Kinases Inhibitors Using Structure-Based Virtual Screening

(2009) Masako Okamoto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Managing bias in ROC curves

(2008) Robert D. Clark et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of Novel Human Histamine H4 Receptor Ligands by Large-Scale Structure-Based Virtual Screening

(2008) Róbert Kiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

(2008) F. M. Boeckler et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA