Quantum Chemical Evaluation and QSAR Modeling of N-Nitrosamine Carcinogenicity N-Nitrosamines

Discovery of 6‐Fluoro-5-{4-[(5-fluoro-2-methyl-3-oxo-3,4- dihydroquinoxalin-6 yl)methyl]piperazin-1-yl}‐N‐methylpyridine-2- carboxamide (AZD9574): A CNS-Penetrant, PARP1-Selective

A covalent chemical probe for Chikungunya nsP2 cysteine protease with anti-alphaviral activity

Real-World Applications and Experiences of AI/ML Deployment for Drug Discovery

Faster Sampling in Molecular Dynamics Simulations with TIP3P-F Water A

Discovery of Rezatapopt (PC14586), a First-in-Class, Small-Molecule Reactivator of p53

  Figure 1: The Structure of zoliflodacin   Introduction Zoliflodacin

Estimating the synthetic accessibility of molecules with building block and

Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators Med. Chem.2024,

N‐Substituted Pyrrole-Based Heterocycles as Broad-Spectrum Filoviral Entry Inhibitors   J.

Prediction of Inhibitory Activity against the MATE1 Transporter via Combined

Discovery of JAB-3312, a Potent SHP2 Allosteric Inhibitor for Cancer

Simulation-driven design of stabilized SARS-CoV-2 spike S2 immunogens During the

A Second-Generation Oral SARS-CoV‑2 Main Protease Inhibitor Clinical Candidate for

Deriving general structure–activity/selectivity relationship patterns for different subfamilies of cyclin-dependent

One Chiral Fingerprint To Find Them All Markus Orsi &

Identification of Novel, Selective Ataxia-Telangiectasia Mutated Kinase Inhibitors with the

The First ATP Competitive Type-III c-MET Inhibitor? In this paper,

Modelling P-gp efflux may help us design better molecules  

Where Old Meets New: Advancements in AlphaFold with Some Help

The Importance of Tracking "Missing' Metabolites: How and Why? Throughout

Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit

Discovery of an Oral, Beyond-Rule-of-Five Mcl‐1 Protein−Protein Interaction Modulator with

Fast calculation of hydrogen-bond strengths and free energy of hydration