Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments

Drug/nondrug classification using Support Vector Machines with various feature selection strategies

(2014) Selcuk Korkmaz et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

A strategic solution to optimize molecular docking simulations using Fully-Flexible Receptor models

(2014) Christian Vahl Quevedo et al.   EXPERT SYSTEMS WITH APPLICATIONS

Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data

(2014) Sonny Gan et al.   Journal of Chemical Information and Modeling

Ligand Efficiency-Based Support Vector Regression Models for Predicting Bioactivities of Ligands to Drug Target Proteins

(2014) Nobuyoshi Sugaya   Journal of Chemical Information and Modeling

Rational Prediction with Molecular Dynamics for Hit Identification

(2013) Sara E. Nichols et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure–Activity Relationship and Machine Learning Methods

(2013) Qingda Zang et al.   Journal of Chemical Information and Modeling

wFReDoW: A Cloud-Based Web Environment to Handle Molecular Docking Simulations of a Fully Flexible Receptor Model

(2013) Renata De Paris et al.   Biomed Research International

Automatic design of decision-tree induction algorithms tailored to flexible-receptor docking data

(2012) Rodrigo C Barros et al.   BMC BIOINFORMATICS

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Mining flexible-receptor docking experiments to select promising protein receptor snapshots

(2011) Karina S Machado et al.   BMC GENOMICS

Mining flexible-receptor molecular docking data

(2011) Karina S. Machado et al.   Wiley Interdisciplinary Reviews-Data Mining and Knowledge Discovery

Atomic-Level Characterization of the Ensemble of the Aβ(1–42) Monomer in Water Using Unbiased Molecular Dynamics Simulations and Spectral Algorithms

(2010) Nikolaos G. Sgourakis et al.   JOURNAL OF MOLECULAR BIOLOGY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Flexible ligand docking to multiple receptor conformations: a practical alternative

(2008) Maxim Totrov et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Ensemble-Based Virtual Screening Reveals Potential Novel Antiviral Compounds for Avian Influenza Neuraminidase

(2008) Lily S. Cheng et al.   JOURNAL OF MEDICINAL CHEMISTRY

Target Flexibility: An Emerging Consideration in Drug Discovery and Design†

(2008) Pietro Cozzini et al.   JOURNAL OF MEDICINAL CHEMISTRY