Adam Lee

A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

Let’s not forget tautomers

Germline development from human pluripotent stem cells toward disease modeling of infertility

Assignment of Protonation States in Proteins and Ligands: Combining pKa Prediction with Hydrogen Bonding Network Optimization

Differential expression of SOX17 and SOX2 in germ cells and stem cells has biological and clinical implications

Mechanistic Analysis of an Engineered Enzyme that Catalyzes the Formose Reaction

Guidance for the identification of endocrine disruptors in the context of Regulations (EU) No 528/2012 and (EC) No 1107/2009

Consistent Estimation of Gibbs Energy Using Component Contributions

Estimation of Acid Dissociation Constants Using Graph Kernels

Understanding the p K _a of Redox Cysteines: The Key Role of Hydrogen Bonding

Artificial intelligence in drug discovery and development

Allicin: Chemistry and Biological Properties

ZINC: A Free Tool to Discover Chemistry for Biology

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK_aPredictions

Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids

Perfluoroalkyl and polyfluoroalkyl substances in the environment: Terminology, classification, and origins

Knowledge-Based, Central Nervous System (CNS) Lead Selection and Lead Optimization for CNS Drug Discovery

Classification and Virtual Screening of Androgen Receptor Antagonists

Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study

The association between intratubular seminoma and invasive germ cell tumors☆

pK_a Prediction of Monoprotic Small Molecules the SMARTS Way

Predicting pK_a

Chemical Data Mining of the NCI Human Tumor Cell Line Database