The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

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

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

(2015) Elena Salmina et al.   MOLECULES

LeadMine: a grammar and dictionary driven approach to entity recognition

(2015) Daniel M Lowe et al.   Journal of Cheminformatics

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

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

Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules?

(2014) David S. Palmer et al.   MOLECULAR PHARMACEUTICS

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

QSPR prediction of physico-chemical properties for REACH

(2013) J.C. Dearden et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

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

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

(2011) Barun Bhhatarai et al.   Molecular Informatics

ChemicalTagger: A tool for semantic text-mining in chemistry

(2011) Lezan Hawizy et al.   Journal of Cheminformatics

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

Applicability domain for in silico models to achieve accuracy of experimental measurements

(2010) Iurii Sushko et al.   JOURNAL OF CHEMOMETRICS

Investigation of the Relationship between Topology and Selectivity for Druglike Molecules

(2010) Yidong Yang et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2010) Norbert Haider   MOLECULES

Large-Scale Evaluation of log PPredictors: Local Corrections May Compensate Insufficient Accuracy and Need of Experimentally Testing Every Other Compound

(2009) Igor V. Tetko et al.   CHEMISTRY & BIODIVERSITY

An interesting relationship between drug absorption and melting point

(2009) Katherine A. Chu et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Accurate In Silico log PPredictions: One Can't Embrace the Unembraceable

(2009) Igor V. Tetko et al.   Quantitative structure-activity relationships & combinatorial science

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

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

Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P

(2008) Laura D. Hughes et al.   Journal of Chemical Information and Modeling

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

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling