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Literature DB >> 10679344

Chemoinformatics - predicting the physicochemical properties of 'drug-like' molecules.

Abstract

A few major advances have occurred in the area of physicochemical modeling of organic compounds during the past several years, spurred on by changes in the pharmaceutical industry. Recent advances include the ability to categorize and screen the overall physicochemical properties of potential drug candidates based entirely on their molecular structures and the ability to model the components that contribute to the oral absorption characteristics of potential drug candidates.

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Year: 2000 PMID： 10679344 DOI： 10.1016/s0958-1669(99)00062-2

Source DB: PubMed Journal: Curr Opin Biotechnol ISSN： 0958-1669 Impact factor: 9.740

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Cited

11 in total

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Authors: Sunil K Halder; R Daniel Beauchamp; Pran K Datta
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2. Softening the Rule of Five--where to draw the line?

Authors: Joachim Petit; Nathalie Meurice; Christine Kaiser; Gerald Maggiora
Journal: Bioorg Med Chem Date: 2011-12-17 Impact factor: 3.641

Review 3. Computational approaches to analyse and predict small molecule transport and distribution at cellular and subcellular levels.

Authors: Kyoung Ah Min; Xinyuan Zhang; Jing-yu Yu; Gus R Rosania
Journal: Biopharm Drug Dispos Date: 2013-12-10 Impact factor: 1.627

Review 4. Machine learning for in silico virtual screening and chemical genomics: new strategies.

Authors: Jean-Philippe Vert; Laurent Jacob
Journal: Comb Chem High Throughput Screen Date: 2008-09 Impact factor: 1.339

5. Machine vision-assisted analysis of structure-localization relationships in a combinatorial library of prospective bioimaging probes.

Authors: Kerby Shedden; Qian Li; Fangyi Liu; Young Tae Chang; Gus R Rosania
Journal: Cytometry A Date: 2009-06 Impact factor: 4.355

Chemoinformatics - predicting the physicochemical properties of 'drug-like' molecules.

1. A specific inhibitor of TGF-beta receptor kinase, SB-431542, as a potent antitumor agent for human cancers.

2. Softening the Rule of Five--where to draw the line?

Review 3. Computational approaches to analyse and predict small molecule transport and distribution at cellular and subcellular levels.

Review 4. Machine learning for in silico virtual screening and chemical genomics: new strategies.

5. Machine vision-assisted analysis of structure-localization relationships in a combinatorial library of prospective bioimaging probes.

6. Predictive models for maximum recommended therapeutic dose of antiretroviral drugs.

7. A New Metric Quantifying Chemical and Biological Property of Small Molecule Metabolites and Drugs.

8. An improved relaxed complex scheme for receptor flexibility in computer-aided drug design.

9. Molecular Docking and In Silico ADMET Study Reveals Acylguanidine 7a as a Potential Inhibitor of β-Secretase.

10. Insights from the molecular docking of curcumin to the virulent factors of Helicobacter pylori.