QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
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QSAR studies on Withanolide analogs for anticancer activity [PDF]
, 2011 Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most important medicinal plants of Indian systems of medicine.
Dharmendra Kumar Yadav +2 more
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Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA [PDF]
, 2015 Indexación: Web of Science; Scopus.Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P1 (such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P2 (such as cyano-fluorophenylacetamide, 2-(2-chloro-6 ...
Caballero, J. +2 more
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Evaluation of the EVA Descriptor for QSAR Studies: 3. The use of a Genetic Algorithm to Search for Models with Enhanced Predictive Properties (EVA_GA) [PDF]
, 2000 The EVA structural descriptor, based upon calculated fundamental molecular vibrational frequencies, has proved to be an effective descriptor for both QSAR and database similarity calculations.
Turner, D.B., Willett, P.
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Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]
, 2018 The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria +2 more
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The EVA spectral descriptor [PDF]
, 2000 The EVA descriptor is derived from fundamental IR- and Raman range molecular vibrational frequencies. EVA is sensitive to 3D structure but has an advantage over field-based 3D-QSAR methods inasmuch as it is invariant to both translation and rotation of ...
Turner, D.B., Willett, P.
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Structure-activity relationships based on 3D-QSAR CoMFA/CoMSIA and design of aryloxypropanol-amine agonists with selectivity for the human β3-adrenergic receptor and anti-obesity and anti-diabetic profiles [PDF]
, 2018 Indexación: Scopus.Acknowledgments: This work was supported by FONDECYT No. 11130701. We would also like to thank fDoTr CthLeafbr efeora vthaeil afrbeilei tayvoafiltahbeilsitoyf towfa trheer seoqfutwireadret orecqaulciureladt etothcealAcuDla(thet ttph:e/
Andrades-Lagos, J. +7 more
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Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I [PDF]
, 2011 Camptothecin (CPT) is a cytotoxic quinoline alkaloid which inhibits the DNA enzyme Topoisomerase-I (Topo-I) and has shown remarkable anticancer activity in preliminary clinical trials. The major limitation is its low solubility and high adverse reaction.
Dharmendra K. Yadav +2 more
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Inductive queries for a drug designing robot scientist [PDF]
, 2010 It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that ...
A. Lingas +10 more
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The Journal of Computer-Aided Molecular Design: a bibliometric note [PDF]
, 2011 Summarizes the articles in, and the citations to, volumes 2-24 of the Journal of Computer-Aided Molecular Design. The citations to the journal come from almost 2000 different sources that span a very wide range of academic subjects, with the most heavily
Willett, P.
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