Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Gregory A. Bakken"'
Autor:
Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
Publikováno v:
Journal of Chemical Information and Modeling. 62:785-800
Fast and accurate assessment of small-molecule dihedral energetics is crucial for molecular design and optimization in medicinal chemistry. Yet, accurate prediction of torsion energy profiles remains challenging as the current molecular mechanics (MM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ed9eef6a72138bd79bfe0f65249640a
https://doi.org/10.1021/acs.jcim.1c01346
https://doi.org/10.1021/acs.jcim.1c01346
Autor:
Meihua Tu, Alan M. Mathiowetz, Qingyi Yang, Gregory A. Bakken, Vishnu Sresht, Rayomond J. Unwalla, Brajesh K. Rai
TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics Brajesh K. Rai*,1, Vishnu Sresht1, Qingyi Yang2, Ray Unwalla2, Meihua Tu2, Alan M. Mathiowetz2, and Gregory A. Bakken3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23b7ee673abd4b89ef76942ba7d2dfef
https://doi.org/10.26434/chemrxiv.13483185.v1
https://doi.org/10.26434/chemrxiv.13483185.v1
Autor:
Brajesh K. Rai, Meihua Tu, Raymond J. Unwalla, Vishnu Sresht, Gregory A. Bakken, Alan M. Mathiowetz, Qingyi Yang
Publikováno v:
Journal of chemical information and modeling. 59(10)
The energetics of rotation around single bonds (torsions) is a key determinant of the three-dimensional shape that druglike molecules adopt in solution, the solid state, and in different biological environments, which in turn defines their unique phy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dba9b46099e4b9d7265a57ea70879bde
https://pubmed.ncbi.nlm.nih.gov/31573196
https://pubmed.ncbi.nlm.nih.gov/31573196
Autor:
Gregory A. Bakken, Ning Yu
Publikováno v:
Journal of Chemical Information and Modeling. 49:745-755
In modern drug discovery, 2-D similarity searching is widely employed as a cost-effective way to screen large compound collections and select subsets of molecules that may have interesting biological activity prior to experimental screening. Nowadays
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dafec45576f2df5b28bac41735bcc781
https://doi.org/10.1021/ci800392z
https://doi.org/10.1021/ci800392z
Autor:
Peter C. Jurs, Gregory A. Bakken
Publikováno v:
Journal of Chemical Information and Computer Sciences. 41:1255-1265
Quantitative structure-activity relationships (QSARs) are developed to describe the ability of 6-azasteroids to inhibit human type 1 5alpha-reductase. Models are generated using a set of 93 compounds with known binding affinities (K(i)) to 5alpha-red
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6af81f7f21b2a85af64af1c233731bac
https://doi.org/10.1021/ci010036q
https://doi.org/10.1021/ci010036q
Autor:
Gregory A. Bakken, Peter C. Jurs
Publikováno v:
Journal of Medicinal Chemistry. 43:4534-4541
Linear discriminant analysis is used to generate models to classify multidrug-resistance reversal agents based on activity. Models are generated and evaluated using multidrug-resistance reversal activity values for 609 compounds measured using adriam
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2db333f7bd27015efbb1a54f5c44a5be
https://doi.org/10.1021/jm000244u
https://doi.org/10.1021/jm000244u
Publikováno v:
Chemical Reviews. 100:2649-2678
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e754b3a99088fc87491d96b371665466
https://doi.org/10.1021/cr9800964
https://doi.org/10.1021/cr9800964
Autor:
Gregory A. Bakken, Peter C. Jurs
Publikováno v:
Journal of Chemical Information and Computer Sciences. 39:1064-1075
Quantitative structure−property relationships are developed using multiple linear regression and computational neural networks (CNNs). Structure-based descriptors are used to numerically encode molecular features that can be used to form models des
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c01b5857358775898fa7c139fea483db
https://doi.org/10.1021/ci990042a
https://doi.org/10.1021/ci990042a
Autor:
Peter C. Jurs, Gregory A. Bakken
Publikováno v:
Journal of Chemical Information and Computer Sciences. 39:508-514
Multiple linear regression and computational neural networks (CNNs) are used to develop quantitative structure−property relationships for methyl radical addition rate constants. Structure based descriptors are used to numerically encode substrate i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0edfb58f37e02817051342e8f98cb6a0
https://doi.org/10.1021/ci9900130
https://doi.org/10.1021/ci9900130
Publikováno v:
Chemometrics and Intelligent Laboratory Systems. 45:225-239
Common methods of building linear calibration models are principal component regression (PCR), partial least squares (PLS), and least squares (LS). Recently, the method of cyclic subspace regression (CSR) has been presented and shown to provide PCR,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfcb323260f84166b0264dc950c700ad
https://doi.org/10.1016/s0169-7439(98)00107-5
https://doi.org/10.1016/s0169-7439(98)00107-5