De novo drug design aims to generate novel chemical compounds with desirable chemical and pharmacological properties from scratch using computer-based methods. Recently, deep generative neural networks have become a very active research frontier in d...
Current drug development is still costly and slow given tremendous technological advancements in drug discovery and medicinal chemistry. Using machine learning (ML) to virtually screen compound libraries promises to fix this for generating drug leads...
AIM: Computational chemogenomics models the compound-protein interaction space, typically for drug discovery, where existing methods predominantly either incorporate increasing numbers of bioactivity samples or focus on specific subfamilies of protei...