Abstract：
:Two different types of approaches: (a) approaches that combine quantitative structure activity relationships, quantum mechanical electronic structure methods, and machine-learning and, (b) electronic structure vertical solvation approaches, were used to predict the logP coefficients of 11 molecules as part of the SAMPL6 logP blind prediction challenge. Using electronic structures optimized with density functional theory (DFT), several molecular descriptors were calculated for each molecule, including van der Waals areas and volumes, HOMO/LUMO energies, dipole moments, polarizabilities, and electrophilic and nucleophilic superdelocalizabilities. A multilinear regression model and a partial least squares model were used to train a set of 97 molecules. As well, descriptors were generated using the molecular operating environment and used to create additional machine learning models. Electronic structure vertical solvation approaches considered include DFT and the domain-based local pair natural orbital methods combined with the solvated variant of the correlation consistent composite approach.
journal_name
J Comput Aided Mol Desjournal_title
Journal of computer-aided molecular designauthors
Patel P,Kuntz DM,Jones MR,Brooks BR,Wilson AKdoi
10.1007/s10822-020-00287-0subject
Has Abstractpub_date
2020-05-01 00:00:00pages
495-510issue
5eissn
0920-654Xissn
1573-4951pii
10.1007/s10822-020-00287-0journal_volume
34pub_type
杂志文章abstract：:Pharmacophore methods provide a way of establishing a structure activity relationship for a series of known active ligands. Often, there are several plausible hypotheses that could explain the same set of ligands and, in such cases, it is important that the chemist is presented with alternatives that can be tested wit...
journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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更新日期：2016-11-01 00:00:00
abstract：:The Drug Design Data Resource (D3R) ran Grand Challenge 2015 between September 2015 and February 2016. Two targets served as the framework to test community docking and scoring methods: (1) HSP90, donated by AbbVie and the Community Structure Activity Resource (CSAR), and (2) MAP4K4, donated by Genentech. The challeng...
journal_title：Journal of computer-aided molecular design
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doi：10.1007/s10822-016-9946-8
更新日期：2016-09-01 00:00:00
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journal_title：Journal of computer-aided molecular design
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doi：10.1023/a:1023813504011
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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doi：10.1007/s10822-015-9872-1
更新日期：2015-10-01 00:00:00
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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doi：10.1007/s10822-014-9823-2
更新日期：2015-05-01 00:00:00
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journal_title：Journal of computer-aided molecular design
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doi：10.1023/a:1008192010023
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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doi：10.1023/a:1008011024584
更新日期：1997-01-01 00:00:00
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journal_title：Journal of computer-aided molecular design
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doi：10.1007/s10822-008-9191-x
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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更新日期：2017-08-01 00:00:00
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
pub_type： 杂志文章
doi：10.1023/a:1008184403558
更新日期：2000-07-01 00:00:00
abstract：:In the recent SAMPL5 challenge, participants submitted predictions for cyclohexane/water distribution coefficients for a set of 53 small molecules. Distribution coefficients (log D) replace the hydration free energies that were a central part of the past five SAMPL challenges. A wide variety of computational methods w...
journal_title：Journal of computer-aided molecular design
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更新日期：2016-11-01 00:00:00
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journal_title：Journal of computer-aided molecular design
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journal_title：Journal of computer-aided molecular design
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