Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling

arXiv:2402.14315v1 Announce Type: cross
Abstract: Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites, or iteratively modify molecules to optimize a structure-based activity estimator. The former is highly constrained by data quantity and quality, which leaves optimization-based approaches more promising in practical scenario. However, existing optimization-based approaches choose to edit molecules in 2D space, and …

abstract arxiv cs.lg design distribution drug design generative knowledge learn molecules pre-training prior q-bio.bm sampling training type via