1.2k citations · 1.2k across the 9 of their papers we have counts for
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A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimization
Kelvin P. Idanwekhai, Enes Kelestemur, Benjamin Strickland +6
Hit-to-lead optimization requires iterative design of hit analogs across competing potency, selectivity, physicochemical, pharmacokinetic, safety, and synthetic constraints. We pre…
BASIL: Bayesian Application for Scientific Iteration and Learning
Kelvin P. Idanwekhai, Valeriia Kaneva, Stefano Menegatti +1
We introduce BASIL, a user-friendly desktop application for process optimization. BASIL employs a Bayesian approach, incorporating special acquisition functions that can be used to…
KANEL: Kolmogorov-Arnold Network Ensemble Learning Enables Early Hit Enrichment in High-Throughput Virtual Screening
Pavel Koptev, Nikita Krainov, Konstantin Malkov +1
Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In the…
Binding Free Energies without Alchemy
Michael Brocidiacono, Brandon Novy, Rishabh Dey +2
Absolute Binding Free Energy (ABFE) methods are among the most accurate computational techniques for predicting protein-ligand binding affinities, but their utility is limited by t…