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Journal of Biomolecular Structure and Dynamics Volume 33, 2015 - Issue 4
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Articles

How good are ensembles in improving QSAR models? The case with eCoRIA

Vijay M. KhedkarDepartment of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai400098, India
,
Jose JosephDepartment of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai400098, India
,
Raghuvir PissurlenkarDepartment of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai400098, India
,
Anil SaranDepartment of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai400098, India
&
Evans C. CoutinhoDepartment of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai400098, IndiaCorrespondence[email protected]
Pages 749-769 | Received 20 Jan 2014, Accepted 26 Mar 2014, Published online: 22 Apr 2014

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Daniel Gedder Silva, Josmar Rodrigues Rocha, Geraldo Rodrigues Sartori & Carlos Alberto Montanari. (2017) Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors. Journal of Biomolecular Structure and Dynamics 35:15, pages 3232-3249.
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Articles from other publishers (8)

Elvis A.F. Martis, Manas Mahale, Aishwarya Choudhary & Evans C. Coutinho. 2023. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development 181 203 .
Anish Gomatam, Blessy Joseph, Ulka Gawde, Kavita Raikuvar & Evans Coutinho. (2022) Predicting toxicity of endocrine disruptors and blood–brain barrier permeability using chirality-sensitive descriptors and machine learning. Computational Toxicology 24, pages 100240.
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Sivakumar Prasanth Kumar, Chirag N. Patel, Rakesh M. Rawal & Himanshu A. Pandya. (2020) Energetic contributions of amino acid residues and its cross‐talk to delineate ligand‐binding mechanism. Proteins: Structure, Function, and Bioinformatics 88:9, pages 1207-1225.
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Arindam Chatterjee. 2020. Green Approaches in Medicinal Chemistry for Sustainable Drug Design. Green Approaches in Medicinal Chemistry for Sustainable Drug Design 965 988 .
Blessy Joseph, Anish Narasimhan Gomatam, Mushtaque A. S. Shaikh, Vijay Khedkar, Elvis A. F. Martis & Evans Clifton Coutinho. (2019) Eigen Value ANalySis (EVANS) ‒ A Tool to Address Pharmacodynamic, Pharmacokinetic and Toxicity Issues. International Journal of Quantitative Structure-Property Relationships 4:3, pages 118-136.
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Stefan M. Ivanov, Roland G. Huber, Irfan AlibayJim WarwickerPeter J. Bond. (2018) Energetic Fingerprinting of Ligand Binding to Paralogous Proteins: The Case of the Apoptotic Pathway. Journal of Chemical Information and Modeling 59:1, pages 245-261.
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Marco Tutone & Anna Maria Almerico. (2017) Recent advances on CDK inhibitors: An insight by means of in silico methods. European Journal of Medicinal Chemistry 142, pages 300-315.
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Sivakumar Prasanth Kumar, Chirag N. Patel, Prakash C. Jha & Himanshu A. Pandya. (2017) Molecular dynamics-assisted pharmacophore modeling of caspase-3-isatin sulfonamide complex: Recognizing essential intermolecular contacts and features of sulfonamide inhibitor class for caspase-3 binding. Computational Biology and Chemistry 71, pages 117-128.
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