4.6 Article

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

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Biochemistry & Molecular Biology

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

Igor V. Tetko et al.

JOURNAL OF INORGANIC BIOCHEMISTRY (2016)

Article Chemistry, Multidisciplinary

LeadMine: a grammar and dictionary driven approach to entity recognition

Daniel M. Lowe et al.

JOURNAL OF CHEMINFORMATICS (2015)

Article Chemistry, Medicinal

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

Igor V. Tetko et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Article Medicine, Research & Experimental

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

David S. Palmer et al.

MOLECULAR PHARMACEUTICS (2014)

Article Chemistry, Multidisciplinary

QSPR prediction of physico-chemical properties for REACH

J. C. Dearden et al.

SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2013)

Article Chemistry, Medicinal

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

Iurii Sushko et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Biochemistry & Molecular Biology

The perspectives of computational chemistry modeling

Igor V. Tetko

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)

Article Chemistry, Medicinal

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

Sergii Novotarskyi et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)

Article Biochemistry & Molecular Biology

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

Iurii Sushko et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2011)

Article Chemistry, Medicinal

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

Barun Bhhatarai et al.

MOLECULAR INFORMATICS (2011)

Article Chemistry, Multidisciplinary

ChemicalTagger: A tool for semantic text-mining in chemistry

Lezan Hawizy et al.

JOURNAL OF CHEMINFORMATICS (2011)

Article Computer Science, Artificial Intelligence

LIBSVM: A Library for Support Vector Machines

Chih-Chung Chang et al.

ACM TRANSACTIONS ON INTELLIGENT SYSTEMS AND TECHNOLOGY (2011)

Article Chemistry, Medicinal

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

Iurii Sushko et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Article Chemistry, Medicinal

Extended-Connectivity Fingerprints

David Rogers et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Article Automation & Control Systems

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

Iurii Sushko et al.

JOURNAL OF CHEMOMETRICS (2010)

Article Chemistry, Medicinal

Investigation of the Relationship between Topology and Selectivity for Druglike Molecules

Yidong Yang et al.

JOURNAL OF MEDICINAL CHEMISTRY (2010)

Article Pharmacology & Pharmacy

An interesting relationship between drug absorption and melting point

Katherine A. Chu et al.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2009)

Article Chemistry, Medicinal

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

Igor V. Tetko et al.

QSAR & COMBINATORIAL SCIENCE (2009)

Article Chemistry, Medicinal

ISIDA - Platform for virtual screening based on fragment and pharmacophoric descriptors

Alexandre Varnek et al.

CURRENT COMPUTER-AIDED DRUG DESIGN (2008)

Article Chemistry, Medicinal

Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P

Laura D. Hughes et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)

Article Chemistry, Medicinal

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

Hao Zhu et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)

Article Chemistry, Medicinal

Exhaustive QSPR studies of a large diverse set of ionic liquids: How accurately can we predict melting points?

Alexandre Varnek et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Article Chemistry, Inorganic & Nuclear

Modeling of drug molecule orientation within a receptor cavity in the BiS algorithm framework

V. A. Potemkin et al.

JOURNAL OF STRUCTURAL CHEMISTRY (2007)

Article Chemistry, Medicinal

Estimation of melting points of organic compounds-II

Akash Jain et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2006)

Article Chemistry, Medicinal

Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization

Florian Nigsch et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)

Review Pharmacology & Pharmacy

Can we estimate the accuracy of ADME-Tox predictions?

Igor V. Tetko et al.

DRUG DISCOVERY TODAY (2006)

Review Biochemistry & Molecular Biology

In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: Trends, problems and solutions

KV Balakin et al.

CURRENT MEDICINAL CHEMISTRY (2006)

Review Pharmacology & Pharmacy

Predicting aqueous solubility from structure

JS Delaney

DRUG DISCOVERY TODAY (2005)

Article Chemistry, Multidisciplinary

Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): Evaluation of performance

A Bender et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)

Article Chemistry, Multidisciplinary

Molecular Descriptors influencing melting point and their role in classification of solid drugs

CAS Bergström et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)

Article Chemistry, Multidisciplinary

The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics

C Steinbeck et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)

Article Chemistry, Multidisciplinary

Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program

IV Tetko et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)

Article Chemistry, Multidisciplinary

Estimation of aqueous solubility of chemical compounds using E-state indices

IV Tetko et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)

Article Chemistry, Multidisciplinary

Prediction of drug solubility by the general solubility equation (GSE)

YQ Ran et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)