Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees

Active learning for computational chemogenomics

(2017) Daniel Reker et al.   Future Medicinal Chemistry

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The structure of the ternary Eg5–ADP–ispinesib complex

(2012) S. K. Talapatra et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Large-scale prediction of drug–target interactions using protein sequences and drug topological structures

(2012) Dong-Sheng Cao et al.   ANALYTICA CHIMICA ACTA

Identification of binding pockets in protein structures using a knowledge-based potential derived from local structural similarities

(2012) Valerio Bianchi et al.   BMC BIOINFORMATICS

Random KNN feature selection - a fast and stable alternative to Random Forests

(2011) Shengqiao Li et al.   BMC BIOINFORMATICS

Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations

(2011) Austin B. Yongye et al.   Journal of Chemical Information and Modeling

Drug Design for G-Protein-Coupled Receptors by a Ligand-Based NMR Method

(2010) Stefan Bartoschek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

BART: Bayesian additive regression trees

(2010) Hugh A. Chipman et al.   Annals of Applied Statistics

Improving protein secondary structure prediction using a simple k-mer model

(2010) M. Madera et al.   BIOINFORMATICS

Ligand-Based Peptide Design and Combinatorial Peptide Libraries to Target G Protein-Coupled Receptors

(2010) Christian W. Gruber et al.   CURRENT PHARMACEUTICAL DESIGN

Prediction of intrinsic solubility of generic drugs using MLR, ANN and SVM analyses

(2010) Bruno Louis et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Predicting Drug-Target Interaction Networks Based on Functional Groups and Biological Features

(2010) Zhisong He et al.   PLoS One

Supervised prediction of drug–target interactions using bipartite local models

(2009) Kevin Bleakley et al.   BIOINFORMATICS

KIF11 inhibition for glioblastoma treatment: reason to hope or a struggle with the brain?

(2009) Silvia Valensin et al.   BMC CANCER

Protein-ligand interaction prediction: an improved chemogenomics approach

(2008) Laurent Jacob et al.   BIOINFORMATICS

Prediction of drug-target interaction networks from the integration of chemical and genomic spaces

(2008) Y. Yamanishi et al.   BIOINFORMATICS

Text mining for biology - the way forward: opinions from leading scientists

(2008) Russ B Altman et al.   GENOME BIOLOGY