Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Brian B Goldman"'
Autor:
James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York
Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 3, Iss , Pp 100074- (2023)
Externí odkaz:
https://doaj.org/article/38729ea392e043bb89ec2e372de9b12e
Autor:
James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York
Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 2, Iss , Pp 100050- (2022)
While Relative Binding Free Energy (RBFE) calculations have become a mainstay in lead optimization programs, the computational expense of performing these calculations has limited their broader application. Active learning (AL), a machine learning me
Externí odkaz:
https://doaj.org/article/ddb6aa44a7cb41bfb5fdeed6a3246b71
Autor:
Michael J. Bower, Xiaodan Zhang, Daniel R. McMasters, Cleveland Thomas, Niresh Hariparsad, Alex Aronov, Georgia B. McGaughey, Brian B. Goldman
Publikováno v:
Journal of chemical information and modeling. 60(4)
Induction of cytochrome P450 isoform 3A4 via activation of the pregnane xenobiotic receptor (PXR) is a concern for pharmaceutical discovery and development, as it can lead to drug-drug interactions. We present a novel molecular descriptor, the smalle
Autor:
Emanuele Perola, Alexander Aronov, W. Patrick Walters, Brian B. Goldman, Brian R. Mcclain, Jonathan Weiss
Publikováno v:
Frontiers in Molecular Design and Chemical Information Science-Herman Skolnik Award Symposium 2015: Jürgen Bajorath ISBN: 9780841231412
Frontiers in Molecular Design and Chemical Information Science-Herman Skolnik Award Symposium 2015: Jürgen Bajorath
Frontiers in Molecular Design and Chemical Information Science-Herman Skolnik Award Symposium 2015: Jürgen Bajorath
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::232c35e44796e1d087ed910f71d06729
https://doi.org/10.1021/bk-2016-1222.ch013
https://doi.org/10.1021/bk-2016-1222.ch013
Autor:
W. Todd Wipke, Brian B. Goldman
Publikováno v:
Proteins: Structure, Function, and Genetics. 38:79-94
We present a new shape-based polynomial time algorithm for the rapid docking of rigid ligands into their macromolecular receptors. The method exploits molecular surface complementarity existing between a putative ligand and its receptor protein. Mole
Publikováno v:
F1000Research
Three (3) different methods (logistic regression, covariate shift and k-NN) were applied to five (5) internal datasets and one (1) external, publically available dataset where covariate shift existed. In all cases, k-NN’s performance was inferior t
Publikováno v:
Journal of medicinal chemistry, vol 55, iss 20
Varela, R; Walters, WP; Goldman, BB; & Jain, AN. (2012). Iterative refinement of a binding pocket model: Active computational steering of lead optimization. Journal of Medicinal Chemistry, 55(20), 8926-8942. doi: 10.1021/jm301210j. UC San Francisco: Retrieved from: http://www.escholarship.org/uc/item/5q95c22k
Journal of Medicinal Chemistry
Varela, R; Walters, WP; Goldman, BB; & Jain, AN. (2012). Iterative refinement of a binding pocket model: Active computational steering of lead optimization. Journal of Medicinal Chemistry, 55(20), 8926-8942. doi: 10.1021/jm301210j. UC San Francisco: Retrieved from: http://www.escholarship.org/uc/item/5q95c22k
Journal of Medicinal Chemistry
Computational approaches for binding affinity prediction are most frequently demonstrated through cross-validation within a series of molecules or through performance shown on a blinded test set. Here, we show how such a system performs in an iterati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4516d4af85cffcd2be369d3705fa7369
https://escholarship.org/uc/item/5q95c22k
https://escholarship.org/uc/item/5q95c22k
Autor:
Brian B. Goldman, W. Todd Wipke
Publikováno v:
ChemInform. 31
Autor:
Brian B. Goldman, W. Patrick Walters
Publisher Summary This chapter provides an overview of machine learning techniques that have recently appeared in the computational chemistry literature. The natural fit between machine learning and pharmaceutical research leads to the common utiliza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63c845afd61f793ab2662cd7253cf312
https://doi.org/10.1016/s1574-1400(06)02008-1
https://doi.org/10.1016/s1574-1400(06)02008-1
Autor:
Alex Aronov, Brian B. Goldman
Publikováno v:
Bioorganicmedicinal chemistry. 12(9)
Acquired long QT syndrome (LQTS) occurs frequently as a side effect of blockade of cardiac HERG K(+) channels by commonly used medications. A large number of structurally diverse compounds have been shown to inhibit K(+) current through HERG. There i