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Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design. (arXiv:2209.06158v1 [q-bio.BM])
cs.LG updates on arXiv.org arxiv.org
Structure-based drug design is drawing growing attentions in computer-aided
drug discovery. Compared with the virtual screening approach where a
pre-defined library of compounds are computationally screened, de novo drug
design based on the structure of a target protein can provide novel drug
candidates. In this paper, we present a generative solution named TamGent
(Target-aware molecule generator with Transformer) that can directly generate
candidate drugs from scratch for a given target, overcoming the limits imposed
by existing compound libraries. Following the …
arxiv bio design drug design molecules protein solution transformer