Lianjun Zheng, Fangjun Shi, Chunwang Peng, Min Xu, Fangda Fan, Yuanpeng Li, Lin Zhang, Jiewen Du, Zonghu Wang, Zhixiong Lin, Yina Sun, Chenglong Deng, Xinli Duan, Lin Wei, Chuanfang Zhao, Lei Fang, Peiyu Zhang, Songling Ma, Lipeng Lai, Mingjun Yang
Design of molecules for candidate compound selection is one of the central challenges in drug discovery due to the complexity of chemical space and requirement of multi-parameter optimization. Here we present an application scenario-oriented platform (ID4Idea) for molecular generation in different scenarios of drug discovery. This platform utilizes both library or rule based and generative based algorithms (VAE, RNN, GAN etc.), in combination with various AI learning types (pre-training, transfer learning, reinforcement learning, and active learning etc...
January 10, 2024: Methods: a Companion to Methods in Enzymology