Small Molecules in Drug Discovery: Screening Techniques and Drug Design

Dear Colleagues,

The discovery and development of small-molecule drugs involve a combination of biological insight, chemical synthesis, and computational modeling. Each step, from screening to drug design, is crucial in developing effective and safe medications. This Special Issue focuses on the cutting-edge methodologies and strategies used in identifying and optimizing small-molecular compounds for therapeutic use. This area of research is critical in the pharmaceutical industry as small molecules make up the majority of drugs available on the market. This Special Issue covers various screening techniques, such as high-throughput screening (HTS), structure-based drug design (SBDD), and ligand-based drug design (LBDD), which are used to rapidly evaluate vast libraries of compounds for potential biological activity. Additionally, it delves into computational approaches, including molecular docking and pharmacophore modeling, which are instrumental in predicting how small molecules interact with their biological targets, thereby accelerating the drug design process. Advances in these technologies have significantly reduced the time and cost associated with drug development while increasing the efficiency and success rate of discovering new therapeutics. This Special Issue also highlights case studies where these techniques have been successfully applied to develop drugs for various diseases, demonstrating their impact on modern medicine.

Prof. Dr. Wen Zhang
Guest Editor

Dr. Annoor Awadasseid
Guest Editor Assistant

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• small molecules
• drug discovery
• high-throughput screening
• structure-based drug design
• ligand-based drug design
• molecular docking
• pharmacophore modeling
• therapeutics
• computational approaches
• PD-1/PD-L1 drug design