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Recent advances from computer-aided drug design to artificial intelligence drug design.
RSC Med Chem
October 2024
State Key Laboratory of Natural Medicines and, Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University Nanjing 210009 China +86 025 83271351 +86 15261483858.
Article Synopsis
- Computer-aided drug design (CADD) uses structure-based and ligand-based methods to predict how molecular structures interact with their targets, playing a crucial role in modern drug discovery.
- Artificial intelligence drug design (AIDD) serves as an advanced version of CADD, leveraging vast amounts of data and optimized models to enhance protein folding, molecular generation, and target identification, thus speeding up the drug discovery process.
- The text highlights the evolution of AI in drug discovery through three key stages—chemical library screening, linker generation, and molecular generation—while comparing the functionalities of traditional CADD and innovative AIDD.