Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

(2016) Igor V. Tetko et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors

(2015) Bilal Nizami et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Identifying potential endocrine disruptors among industrial chemicals and their metabolites – development and evaluation of in silico tools

(2015) Aleksandra Rybacka et al.   CHEMOSPHERE

New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

(2015) Chihae Yang et al.   Journal of Chemical Information and Modeling

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

(2014) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions

(2013) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)

(2013) Susann Vorberg et al.   Molecular Informatics

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

(2013) Ioana Oprisiu et al.   Journal of Cheminformatics

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors

(2012) Vasanthanathan Poongavanam et al.   BIOORGANIC & MEDICINAL CHEMISTRY

ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

(2012) Iurii Sushko et al.   Journal of Chemical Information and Modeling

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition

(2011) Sergii Novotarskyi et al.   Journal of Chemical Information and Modeling

The perspectives of computational chemistry modeling

(2011) Igor V. Tetko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

(2010) Iurii Sushko et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Functionality Pattern Matching as an Efficient Complementary Structure/Reaction Search Tool: an Open-Source Approach

(2010) Norbert Haider   MOLECULES

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

(2008) Alexandre Varnek et al.   Current Computer-Aided Drug Design

Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

(2008) Igor V. Tetko et al.   Journal of Chemical Information and Modeling