p K a is an important property in the lead optimization process since the charge state of a
molecule in physiologic pH plays a critical role in its biological activity, solubility, membrane …

Epik version 7 is a software program that uses machine learning for predicting the p K a
values and protonation state distribution of complex, druglike molecules. Using an ensemble …

This paper is dedicated to the quantum chemical package Jaguar, which is commercial
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …

Nucleic acid‐based therapies are seeing a spiralling surge. Stimuli‐responsive polymers,
especially pH‐responsive ones, are gaining widespread attention because of their ability to …

The ability to estimate the acidity of C–H groups within organic molecules in non-aqueous
solvents is important in synthetic planning to correctly predict which protons will be …

Most drugs acting on G-protein-coupled receptors target the orthosteric binding pocket
where the native hormone or neurotransmitter binds. There is much interest in finding …

Integrating scientific principles into machine learning models to enhance their predictive
performance and generalizability is a central challenge in the development of AI for Science …

Covalent inhibitors have been gaining increased attention in drug discovery due to their
beneficial properties such as long residence time, high biochemical efficiency, and …

This work describes the development and testing of a method for the identification and
classification of conserved water molecules and their networks from molecular dynamics …

Modern machine learning provides promising methods for accelerating the discovery and
characterization of novel chemical species. However, in many areas experimental data …