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Molecular descriptor
Results: 56

#	Item
31	rcdk: Integrating the CDK with R Rajarshi Guha Miguel Rojas Cherto August 30, 2014 Contents Add to Reading List Source URL: cran.r-project.org Language: English - Date: 2014-08-31 02:05:45 Computational chemistry Chemical nomenclature Encodings Simplified molecular-input line-entry specification Molecular descriptor Molecule Chemical bond Molecular geometry Chemical file format Science Cheminformatics Chemistry
32	Microsoft Word - 04 Intro to predictve models.doc Add to Reading List Source URL: www.epa.gov Language: English - Date: 2012-09-13 15:50:35 Computational chemistry Medicinal chemistry Pharmacology Quantitative structure–activity relationship Structure–activity relationship Molecular descriptor Economic model Mathematical model Scientific modelling Science Chemistry Cheminformatics
33	3714 J. Med. Chem. 2000, 43, [removed]Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Add to Reading List Source URL: peter-ertl.com Language: English - Date: 2008-03-25 09:47:18 Medicinal chemistry Cheminformatics Computational chemistry Pharmacology Clinical research Polar surface area Drug discovery Molecular dynamics Molecular descriptor Chemistry Pharmaceutical sciences Science
34	186 J. Chem. Inf. Comput. Sci. 2001, 41, [removed]QSAR Models Using a Large Diverse Set of Estrogens Leming M. Shi,†,‡ Hong Fang,† Weida Tong,,† Jie Wu,† Roger Perkins,† Robert M. Blair,§ Add to Reading List Source URL: www.fda.gov Language: English* Medicinal chemistry Estrogens Endocrinology Pharmacology Quantitative structure–activity relationship Molecular descriptor Estradiol Drug design Genistein Chemistry Medicine Cheminformatics
35	Articles Prediction of Estrogen Receptor Binding for 58,000 Chemicals Using an Integrated System of a Tree-Based Model with Structural Alerts Huixiao Hong,1 Weida Tong,1 Hong Fang,1 Leming Shi,2 Qian Xie,1 Jie Wu,1 Roge Add to Reading List Source URL: www.fda.gov Language: English Medicinal chemistry Cheminformatics Clinical research Drug discovery Quantitative structure–activity relationship Endocrine disruptor Drug design Molecular descriptor Tamoxifen Pharmaceutical sciences Chemistry Pharmacology
36	Estimation of Toxicity Using the Toxicity Estimation Software Tool (TEST) Add to Reading List Source URL: nepis.epa.gov Language: English Computational chemistry Pharmacology Medicinal chemistry Quantitative structure–activity relationship Molecular descriptor Cheminformatics Chemistry Science
37	J. Chem. Inf. Comput. Sci. 1998, 38, [removed]Evaluation of Quantitative Structure-Activity Relationship Methods for Large-Scale Prediction of Chemicals Binding to the Estrogen Receptor† Add to Reading List Source URL: www.fda.gov Language: English Pharmaceutical sciences Medicinal chemistry Computational chemistry Pharmacology Drug discovery Quantitative structure–activity relationship Molecular descriptor Drug design Structure–activity relationship Chemistry Science Cheminformatics
38	Mutagenesis vol. 19 no. 5 pp[removed], 2004 doi:[removed]mutage/geh043 Three new consensus QSAR models for the prediction of Ames genotoxicity Add to Reading List Source URL: www.fda.gov Language: English Medicinal chemistry Pharmacology Mathematical chemistry Computational chemistry Quantitative structure–activity relationship Molecular descriptor Topological index Cross-validation Applicability Domain Chemistry Cheminformatics Science
39	Environmental Toxicology and Chemistry, Vol. 22, No. 8, pp. 000–000, 2003 q 2003 SETAC Printed in the USA[removed] $[removed]Annual Review Add to Reading List Source URL: www.fda.gov Language: English Pharmaceutical sciences Cheminformatics Computational chemistry Pharmacology Drug discovery Quantitative structure–activity relationship Molecular descriptor Structure–activity relationship Drug design Chemistry Science Medicinal chemistry
40	User’s Guide for T.E.S.T. (version[removed]Toxicity Estimation Software Tool) A Program to Estimate Toxicity from Molecular Structure ©2012 U.S. Environmental Protection Agency Add to Reading List Source URL: www.epa.gov Language: English - Date: 2014-08-05 13:48:59 Medicinal chemistry Pharmacology Computational chemistry Mathematical chemistry Quantitative structure–activity relationship Applicability Domain Molecular descriptor Partition coefficient Topological index Chemistry Cheminformatics Science

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