This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

Fragment based drug discovery has long been used for the identification of new ligands and
interest in targeted covalent inhibitors has continued to grow in recent years, with high …

Fragment-based drug discovery (FBDD) has grown and matured to a point where it is
valuable to keep track of its extent and details of application. This Perspective summarizes …

Designing covalent inhibitors is increasingly important, although it remains challenging.
Here, we present covalentizer, a computational pipeline for identifying irreversible inhibitors …

Covalent drugs offer higher efficacy and longer duration of action than their noncovalent
counterparts. Significant advances in computational methods for modeling covalent drugs …

The USFDA granted regular approval to Osimertinib (AZD9291) on March 30, 2017, for
treating individuals with metastatic Non-Small Cell Lung Cancer having EGFR T790M …

The rapid identification of early hits by fragment-based approaches and subsequent hit-to-
lead optimization represents a challenge for drug discovery. To address this challenge, we …

Covalent inhibitors, forming reversible or irreversible covalent bonds with nucleophilic
groups in target protein active sites, effectively inhibit protein function for therapeutic …

De novo drug design actively seeks to use sets of chemical rules for the fast and efficient
identification of structurally new chemotypes with the desired set of biological properties …

Background: Covalent drugs have been intentionally discarded historically due to the
concern of off-target side effects, but the past decade has seen a fast resurgence of the …