Literature DB >> 11848779

Quantum-Chemical Descriptors in QSAR/QSPR Studies.

Mati Karelson1, Victor S. Lobanov, Alan R. Katritzky.   

Abstract

Year:  1996        PMID： 11848779     DOI： 10.1021/cr950202r

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  115 in total

1.  Monohalogenated acetamide-induced cellular stress and genotoxicity are related to electrophilic softness and thiol/thiolate reactivity.

Authors:  Justin A Pals; Elizabeth D Wagner; Michael J Plewa; Menghang Xia; Matias S Attene-Ramos
Journal:  J Environ Sci (China)       Date:  2017-05-09       Impact factor: 5.565

2.  Debromination of polybrominated diphenyl ethers by nanoscale zerovalent iron: pathways, kinetics, and reactivity.

Authors:  Yuan Zhuang; Sungwoo Ahn; Richard G Luthy
Journal:  Environ Sci Technol       Date:  2010-11-01       Impact factor: 9.028

3.  Ab initio DFT study of bisphosphonate derivatives as a drug for inhibition of cancer: NMR and NQR parameters.

Authors:  Hussein Aghabozorg; Beheshteh Sohrabi; Sara Mashkouri; Hamid Reza Aghabozorg
Journal:  J Mol Model       Date:  2011-06-02       Impact factor: 1.810

4.  Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess.

Authors:  F De Rienzo; G H Grant; M C Menziani
Journal:  J Comput Aided Mol Des       Date:  2002-07       Impact factor: 3.686

5.  Ligand binding to domain-3 of human serum albumin: a chemometric analysis.

Authors:  Philip J Hajduk; Renaldo Mendoza; Andrew M Petros; Jeffrey R Huth; Mark Bures; Stephen W Fesik; Yvonne C Martin
Journal:  J Comput Aided Mol Des       Date:  2003 Feb-Apr       Impact factor: 3.686

Review 6.  Neural networks as robust tools in drug lead discovery and development.

Authors:  David A Winkler
Journal:  Mol Biotechnol       Date:  2004-06       Impact factor: 2.695

7.  A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors--the importance of group frontier electron density.

Authors:  Ananda Sarkar; Tapas Ranjan Middya; Atish Dipnakar Jana
Journal:  J Mol Model       Date:  2011-11-13       Impact factor: 1.810

8.  Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models.

Authors:  Mohammed Hussaini Bohari; Hemant Kumar Srivastava; Garikapati Narahari Sastry
Journal:  Org Med Chem Lett       Date:  2011-07-18

9.  Classification of 5-HT(1A) receptor agonists and antagonists using GA-SVM method.

Authors:  Xue-lian Zhu; Hai-yan Cai; Zhi-jian Xu; Yong Wang; He-yao Wang; Ao Zhang; Wei-liang Zhu
Journal:  Acta Pharmacol Sin       Date:  2011-10-03       Impact factor: 6.150

Review 10.  Machine learning in chemoinformatics and drug discovery.

Authors:  Yu-Chen Lo; Stefano E Rensi; Wen Torng; Russ B Altman
Journal:  Drug Discov Today       Date:  2018-05-08       Impact factor: 7.851
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