Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Nicholas A. Boyles"'
Autor:
Mayako Michino, Alexandre Beautrait, Nicholas A. Boyles, Aparna Nadupalli, Alexey Dementiev, Shan Sun, John Ginn, Leigh Baxt, Robert Suto, Ruslana Bryk, Steven V. Jerome, David J. Huggins, Jeremie Vendome
Publikováno v:
ACS Bio & Med Chem Au, Vol 3, Iss 6, Pp 507-515 (2023)
Externí odkaz:
https://doaj.org/article/99980f342df14d1c97670515cf35c114
Autor:
Pieter H. Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat
Publikováno v:
Journal of Chemical Information and Modeling. 62:1905-1915
Autor:
Kenneth W. Borrelli, Matthew J Grisewood, Phani Ghanakota, Richard A. Friesner, Edward B. Miller, Troast Dawn M, Daniel J. Sindhikara, Robert B. Murphy, Robert Abel, Salma B Rafi, Nicholas A. Boyles, Fabio Ranalli, Tyler Day, Steven V. Jerome, Sayan Mondal, Steven L. Dixon
Publikováno v:
Journal of Chemical Theory and Computation. 17:2630-2639
We present a reliable and accurate solution to the induced fit docking problem for protein-ligand binding by combining ligand-based pharmacophore docking, rigid receptor docking, and protein structure prediction with explicit solvent molecular dynami
Autor:
Pieter H, Bos, Evelyne M, Houang, Fabio, Ranalli, Abba E, Leffler, Nicholas A, Boyles, Volker A, Eyrich, Yuval, Luria, Dana, Katz, Haifeng, Tang, Robert, Abel, Sathesh, Bhat
Publikováno v:
Journal of chemical information and modeling. 62(8)
The lead optimization stage of a drug discovery program generally involves the design, synthesis, and assaying of hundreds to thousands of compounds. The design phase is usually carried out via traditional medicinal chemistry approaches and/or struct
Autor:
Pieter H Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat
The lead optimization stage of a drug discovery program generally involves the design, synthesis and assaying of hundreds to thousands of compounds. The design phase is usually carried out via traditional medicinal chemistry approaches and/or structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::88c2ba821dcd166570c44c7439ae5d47
https://doi.org/10.26434/chemrxiv-2021-m6k5f
https://doi.org/10.26434/chemrxiv-2021-m6k5f
Autor:
Christopher D. Schmitz, Ramy Farid, Ivan Tubert-Brohman, Robert B. Murphy, Nicholas A. Boyles, Ramakrishna Annabhimoju, Matthew P. Repasky, Jeremy R. Greenwood, Steven V. Jerome, Richard A. Friesner, Robert Abel
Publikováno v:
Journal of medicinal chemistry. 59(9)
We have developed a new methodology for protein–ligand docking and scoring, WScore, incorporating a flexible description of explicit water molecules. The locations and thermodynamics of the waters are derived from a WaterMap molecular dynamics simu