Integrated One-Against-One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors

A novel two-step QSAR modeling work flow to predict selectivity and activity of HDAC inhibitors

(2013) Lingling Zhao et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Cluster analysis of the DrugBank chemical space using molecular quantum numbers

(2012) Mahendra Awale et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Visualization and Virtual Screening of the Chemical Universe Database GDB-17

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

Classification Models for Predicting Cytochrome P450 Enzyme-Substrate Selectivity

(2012) Tao Zhang et al.   Molecular Informatics

One-against-all ensemble for multiclass pattern classification

(2011) Tatt Hee Oong et al.   APPLIED SOFT COMPUTING

One-class classification as a novel method of ligand-based virtual screening: The case of glycogen synthase kinase 3β inhibitors

(2011) Pavel V. Karpov et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Using Consensus-Shape Clustering To Identify Promiscuous Ligands and Protein Targets and To Choose the Right Query for Shape-Based Virtual Screening

(2011) Violeta I. Pérez-Nueno et al.   Journal of Chemical Information and Modeling

Library Enhancement through the Wisdom of Crowds

(2011) Michael D. Hack et al.   Journal of Chemical Information and Modeling

Parkinson's Disease Therapeutics: New Developments and Challenges Since the Introduction of Levodopa

(2011) Yoland Smith et al.   NEUROPSYCHOPHARMACOLOGY

QSAR modelling of integrin antagonists using enhanced Bayesian regularised genetic neural networks

(2011) M. Jalali-Heravi et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

The Development of New Therapeutics for Alzheimer's Disease

(2010) M D Carter et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier

(2010) Christian Kramer et al.   Journal of Chemical Information and Modeling

Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach

(2010) Shivani Agarwal et al.   Journal of Chemical Information and Modeling

Development, Validation, and Use of Quantitative Structure−Activity Relationship Models of 5-Hydroxytryptamine (2B) Receptor Ligands to Identify Novel Receptor Binders and Putative Valvulopathic Compounds among Common Drugs

(2010) Rima Hajjo et al.   JOURNAL OF MEDICINAL CHEMISTRY

The secretases: enzymes with therapeutic potential in Alzheimer disease

(2010) Bart De Strooper et al.   Nature Reviews Neurology

Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates

(2009) Lisa Michielan et al.   Journal of Chemical Information and Modeling

Chemical Domain of QSAR Models from Atom-Centered Fragments

(2009) Ralph Kühne et al.   Journal of Chemical Information and Modeling

Atom-Centered Interacting Fragments and Similarity Search Applications

(2009) José Batista et al.   Journal of Chemical Information and Modeling

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimal feature selection for support vector machines

(2009) Minh Hoai Nguyen et al.   PATTERN RECOGNITION

Grand challenges for cheminformatics

(2009) David J Wild   Journal of Cheminformatics

A binary QSAR model for classification of hERG potassium channel blockers

(2008) Khac-Minh Thai et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Comparison of performance of five common classifiers represented as boundary methods: Euclidean Distance to Centroids, Linear Discriminant Analysis, Quadratic Discriminant Analysis, Learning Vector Quantization and Support Vector Machines, as dependent on data structure

(2008) Sarah J. Dixon et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Virtual Screening Using PLS Discriminant Analysis and ROC Curve Approach: An Application Study on PDE4 Inhibitors

(2008) Andrea Rizzi et al.   Journal of Chemical Information and Modeling

Predictive Activity Profiling of Drugs by Topological-Fragment-Spectra-Based Support Vector Machines

(2008) Kentaro Kawai et al.   Journal of Chemical Information and Modeling