1.  Drug Target Identification

Medicinal chemists collaborate with biologists and pharmacologists to identify specific molecular targets associated with diseases. These targets, often proteins or enzymes involved in pathological processes, become the focal points for drug design.

2.  Lead Compound Discovery

The process begins with the identification or synthesis of lead compounds—molecules with potential pharmacological activity. High-throughput screening, computational methods, and natural product isolation are common approaches used to identify these initial compounds. Nowadays also artificial intelligence (AI)-supported processes are frequently involved (Meier & Böing, 2023).

3.  Quantitative-Structure-Activity Relationship (QSAR) Studies

SAR studies involve systematically modifying the chemical structure of lead compounds to understand how these modifications affect their biological activity. This iterative process helps optimize the compound's efficacy, selectivity, and safety profile.

4.  Optimization and Drug Design

Medicinal chemists employ computational methods and molecular modeling to design new compounds with improved pharmacological properties. This involves predicting how changes in molecular structure will impact the compound's interactions with biological targets. Again, this step may be supported and accelerated using AI-supported methods.