Search

Categories

Biological and Medicinal Chemistry

(6)

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(6)

Keywords

Authors

Pieter Bos

6 results in Authors: Pieter Bos

Theoretical and Computational Chemistry

Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Phani Ghanakota, Pieter Bos, Kyle Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, SATHESH BHAT

Version 1 posted 10 February 2020

1,953

Downloads

Theoretical and Computational Chemistry

AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

Pieter Bos, Fabio Ranalli, Emelie Flood, Shawn Watts, Daigo Inoyama, Jennifer Knight, Anthony Clark, Andrew Placzeck, Jiashi Wang, Aleksey Gerasyuto, Sarah Silvergleid, Wu Yin, Shaoxian Sun, Robert Abel, Sathesh Bhat

Version 2 posted 14 June 2024

570

Downloads

Biological and Medicinal Chemistry

Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using in silico Enabled Drug Discovery Platform

Hideyuki Igawa, Zef A. Konst, Eric Therrien, Mee Shelley, Heidi Koldsø, Pieter H. Bos, Ana Negri, Andreas Verras, Jiaye Guo, Markus Dahlgren, Adam Levinson, Brendan T. Parr, Suresh E. Kurhade, Prashant Latthe, Rajesha Shetty, Sridhar Santhanakrishnan, Katherine Amberg-Johnson, Alan Futran, Christian Atsriku, Robert Pelletier, Zhijian Liu, Jeffery A. Bell, Sathesh Bhat, Mats Svensson, Aleksey I. Gerasyuto

Version 2 posted 21 June 2024

339

Downloads

1

Citations

Biological and Medicinal Chemistry

AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors

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

Version 1 posted 20 December 2021

1,259

Downloads

Theoretical and Computational Chemistry

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

Kyle Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

Version 3 posted 18 March 2019

3,027

Downloads

Biological and Medicinal Chemistry

Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study

Jennifer Knight, Anthony Clark, Jiashi Wang, Andrew Placzeck, Pieter Bos, Sathesh Bhat, Jeffrey Bell, Sarah Silvergleid, Wu Yin, Felicia Gray, Shaoxian Sun, Karen Akinsanya, Robert Abel, Aleksey Gerasyuto

Version 1 posted 20 August 2024

377

Downloads