Structural ensemble in computational drug screening

Structure-Based Drug Screening and Ligand-Based Drug Screening with Machine Learning

(2009) Yoshifumi Fukunishi   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Docking and chemoinformatic screens for new ligands and targets

(2009) Peter Kolb et al.   CURRENT OPINION IN BIOTECHNOLOGY

Docking Screens: Right for the Right Reasons?

(2009) Peter Kolb et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Small-World Phenomena in Chemical Library Networks: Application to Fragment-Based Drug Discovery

(2009) Naoki Tanaka et al.   Journal of Chemical Information and Modeling

In Silico Fragment Screening by Replica Generation (FSRG) Method for Fragment-Based Drug Design

(2009) Yoshifumi Fukunishi et al.   Journal of Chemical Information and Modeling

Protein−Ligand Binding Free Energy Calculation by the Smooth Reaction Path Generation (SRPG) Method

(2009) Yoshifumi Fukunishi et al.   Journal of Chemical Information and Modeling

Scoring confidence index: statistical evaluation of ligand binding mode predictions

(2009) Maria I. Zavodszky et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

(2009) Yuqing Deng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular docking and ligand specificity in fragment-based inhibitor discovery

(2009) Yu Chen et al.   Nature Chemical Biology

Consensus Scoring with Feature Selection for Structure-Based Virtual Screening

(2008) Reiji Teramoto et al.   Journal of Chemical Information and Modeling

Prediction of protein–ligand complex structure by docking software guided by other complex structures

(2007) Yoshifumi Fukunishi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING