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Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family

David Robert, Lluís Amat, Ramon Carbó-Dorca
1999 Journal of chemical information and computer sciences  
In the present paper, the corticosteroidbinding globulin binding affinity of a 31 steroid family is studied by means of a multilinear regression using molecular descriptors derived from mixed steric-electrostatic  ...  Predictive models based on tuned molecular quantum similarity measures and their application to obtain quantitative structure-activity relationships (QSAR) are described.  ...  Gasteiger and co-workers for providing the molecular geometries of the family studied in this paper. One of us (D.R.) also wants to gratefully acknowledge Dr. C. M.  ... 
doi:10.1021/ci980410v pmid:10192946 fatcat:nfn2texf6fclnddk4c2velvqee

The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors

Alan Katritzky, Dan Fara, Ruslan Petrukhin, Douglas Tatham, Uko Maran, Andre Lomaka, Mati Karelson
2002 Current Topics in Medicinal Chemistry  
Whole-molecule descriptors are obtained computationally from molecular structures using a variety of programs.  ...  Their applications are reviewed in the areas of solubility, bioavailability, bio-and nonbio-degradability and toxicity.  ...  Comparative molecular field analysis, CoMFA, was one of the first, and is presently the most popular of the 3D-QSAR schemes.  ... 
doi:10.2174/1568026023392922 pmid:12470284 fatcat:n5y5ahgwfvci3aoa4o3lop2oaa

Optimum Search Strategies or Novel 3D Molecular Descriptors: is there a Stalemate?

Yovani Marrero-Ponce, César García-Jacas, Stephen . Barigye, José Valdés-Martiní, Oscar Rivera-Borroto, Ricardo Pino-Urias, Néstor Cubillán, Ysaías Alvarado, Huong Le-Thi-Thu
2015 Current Bioinformatics  
A Shannon's entropy based variability study for the proposed 3D algebraic form-based indices and the DRAGON molecular descriptor families demonstrates superior performance for the former.  ...  From this study, it is revealed that the QuBiLS-MIDAS Duplex approach yields similar-to-superior performance statistics than all the 3D-QSAR methods reported in the literature reported so far, even with  ...  ACKNOWLEDGEMENTS Marrero-Ponce, Y. thanks the program 'International Professor' for a fellowship to work at "Universidad Tecnológica de Bolívar" in 2014-2015.  ... 
doi:10.2174/1574893610666151008011457 fatcat:4txnbyz4mnc3flp4zm2cqf5l3i

Applicability of in silico tools for the prediction of dermal absorption for pesticides

Carsten Kneuer, Agathi Charistou, Peter Craig, Dimitra Eleftheriadou, Nadine Engel, Mia Kjaerstad, Shaji Krishnan, Vasileia Laskari, Kyriaki Machera, Dimitra Nikolopoulou, Christina Pieper, Eric Schoen (+2 others)
2018 EFSA Supporting Publications  
This included three mixture models taking into account physicochemical properties of the co-formulants such as polar surface area, hydrogen bonding or octanol-water partition coefficients.  ...  physicochemical properties of the active substance and the type of vehicle.  ...  WHIM (Weighted Holistic Invariant Molecular) descriptors, capturing molecular 3D information related to the shape of the molecule.  ... 
doi:10.2903/sp.efsa.2018.en-1493 fatcat:qjggbweykfenxdrnq6zopqnjxm

Evaluation of 4-nonylphenol toxicity in the clam Tapes philippinarum

Valerio Matozzo, Martina Deppieri, Vanessa Moschino, Maria Gabriella Marin
2003 Environmental Research  
Petrovic acknowledges the grant from Spanish Ministry of Education and Culture (SB97-B09092411). We thank Anna Latorre for her technical assistance during sampling. Acknowledgement.  ...  Cruz-Guzmán gratefully acknowledges the Ministry of Education and Culture for her F.P.U. fellowship.  ...  A wide set of molecular descriptors (counts, topological and 3D-WHIM) was used to describe the chemical structure of the compounds with the fi nal aim to fi nd an objective method to group the compounds  ... 
doi:10.1016/s0013-9351(02)00052-x pmid:12648481 fatcat:a3ybrkt3gzctdnktwdy5y4ihru

In-silico models for the characterization of compounds interfering with clinical relevant ABC-multidrug-transporters

Michael Alexander Demel
2013 unpublished
From a methodological viewpoint the thesis concentrates on the assessment of different feature selection methods, descriptor development (extension of the SIBAR approach), and evaluation of distance-to-model  ...  In-silico methods have gained a lot of acceptance in the last years with respect to understand the molecular triggers that drive biological activity of small molecules on the one hand but also with respect  ...  Acknowledgements This work was supported by the FFG (grant #B1-812074) as well as by the CPAMMS project (FS397001) in the research focus area "Computational Science" of the University of Vienna.  ... 
doi:10.25365/thesis.30426 fatcat:pkwghfepojf75ag3qerzsd3emm


Aragula Rao, Jiban Dattagupta, Mark Baker, M Vijayalakshmi, Maurizio Brunori, Rajiv Bhat, Tapan Chaudhuri, Tej Singh, Vikash Dubey, T Keshava Prasad, Mahesh Kulkarni, Niranjan Chakraborty (+17 others)
indices, Information indices, Burden eigen values, RDF descriptors, 3D-MoRSE descriptors and WHIM) were showing reasonable R2 and Q2 correlation values.  ...  In the present work, QSAR model was formed by correlating molecular properties of inhibitors with their in vitro activities (IC50) values.  ...  A detailed study about properties of its extract may lead to development of new therapeutic drugs with minimal side effects.  ...