Advances in computational methods to predict the biological activity of compounds

Exploring QSARs for Inhibitory Activity of Non-peptide HIV-1 Protease Inhibitors by GA-PLS and GA-SVM

(2010) Omar Deeb et al.   Chemical Biology & Drug Design

Elucidating the Structure-Activity Relationships of the Vasorelaxation and Antioxidation Properties of Thionicotinic Acid Derivatives

(2010) Supaluk Prachayasittikul et al.   MOLECULES

Generating ‘Omic Knowledge’: The Role of Informatics in High Content Screening

(2009) Mark Collins   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Copper complexes of pyridine derivatives with superoxide scavenging and antimicrobial activities

(2009) Thummaruk Suksrichavalit et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Measurement and prediction of the rate and extent of drug delivery into and through the skin

(2009) LM Russell et al.   Expert Opinion on Drug Delivery

Computational systems approach for drug target discovery

(2009) Nagasuma Chandra   Expert Opinion on Drug Discovery

Design of chemical libraries for screening

(2009) Hugo O Villar et al.   Expert Opinion on Drug Discovery

High-throughput andin silicoscreenings in drug discovery

(2009) Sharangdhar S Phatak et al.   Expert Opinion on Drug Discovery

Using support vector machines in diagnoses of urological dysfunctions

(2009) David Gil et al.   EXPERT SYSTEMS WITH APPLICATIONS

Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool

(2009) Jeremy Kolpak et al.   Journal of Chemical Information and Modeling

Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure−Activity Relationships in Analog Series

(2009) Mihiret T. Sisay et al.   Journal of Chemical Information and Modeling

Characterization of Activity Landscapes Using 2D and 3D Similarity Methods:Consensus Activity Cliffs

(2009) Jose L. Medina-Franco et al.   Journal of Chemical Information and Modeling

Prediction of hepatic microsomal intrinsic clearance and human clearance values for drugs

(2009) Katarina Nikolic et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Quantitative structure–property relationship prediction of gas-to-chloroform partition coefficient using artificial neural network

(2009) Hassan Golmohammadi et al.   MICROCHEMICAL JOURNAL

Synthesis and Theoretical Study of Molecularly Imprinted Nanospheres for Recognition of Tocopherols

(2009) Theeraphon Piacham et al.   MOLECULES

Modeling the LPS Neutralization Activity of Anti-Endotoxins

(2009) Chadinee Thippakorn et al.   MOLECULES

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES

Prediction of drug absorption: different modeling approaches from discovery to clinical development

(2009) Martin Kuentz   Expert Review of Clinical Pharmacology

Support vector machines and its applications in chemistry

(2008) Hongdong Li et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Applications of 2D Descriptors in Drug Design: A DRAGON Tale

(2008) Aliuska Helguera et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Variable Selection Methods in QSAR: An Overview

(2008) Maykel Gonzalez et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Modeling the activity of furin inhibitors using artificial neural network

(2008) Apilak Worachartcheewan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

QSAR MODEL OF THE QUORUM-QUENCHING N-ACYL-HOMOSERINE LACTONE LACTONASE ACTIVITY

(2008) CHANIN NANTASENAMAT et al.   JOURNAL OF BIOLOGICAL SYSTEMS

Predictivity of QSAR

(2008) Romualdo Benigni et al.   Journal of Chemical Information and Modeling

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling

Definition and Detection of Outliers in Chemical Space#

(2008) Mosè Casalegno et al.   Journal of Chemical Information and Modeling

Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction

(2008) Haiyan Li et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

How to do an evaluation: pitfalls and traps

(2008) Paul C. D. Hawkins et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

On the interpretation and interpretability of quantitative structure–activity relationship models

(2008) Rajarshi Guha   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Prediction of bond dissociation enthalpy of antioxidant phenols by support vector machine

(2008) Chanin Nantasenamat et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

How the Parts Organize in the Whole? A Top-Down View of Molecular Descriptors and Properties for QSAR and Drug Design

(2008) Ernesto Estrada   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Computational Insights on Sulfonamide Imprinted Polymers

(2008) Chartchalerm Isarankura-Na-Ayudhya et al.   MOLECULES

Copper Complexes of Nicotinic-Aromatic Carboxylic Acids as Superoxide Dismutase Mimetics

(2008) Thummaruk Suksrichavalit et al.   MOLECULES

Prediction of drug solubility from molecular structure using a drug-like training set

(2008) J. Huuskonen et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)

(2007) Stephen R. Johnson   Journal of Chemical Information and Modeling