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 D. Konze; Pieter H. Bos; Markus K. Dahlgren; Karl Leswing; Ivan Tubert-Brohman; Andrea Bortolato; Braxton Robbason; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2019)

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 H. Bos; Kyle D. Konze; Joshua Staker; Gabriel Marques; Kyle Marshall; Karl Leswing; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2020)

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 (J. Chem. Inf. Model., 2022)

AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors. - Pieter H. Bos; Fabio Ranalli; Emelie Flood; Shawn Watts; Daigo Inoyama; Jennifer L. Knight; Anthony J. Clark; Andrew Placzeck; Jiashi Wang; Aleksey I. Gerasyuto; Sarah Silvergleid; Wu Yin; et al. (J. Chem. Inf. Model., 2024)