Article

Identifying a logical specification and a program for an LLM-based generator of lead molecules

2025-02-16

Abstract excerpt

Our interest is in the generation of “lead” molecules in early-stage drug design. Leads are small molecules (ligands) that can bind to a part of pre-specified target and also satisfy multiple physico-chemical constraints. We propose using techniques developed in Inductive Logic Programming (ILP) to identify a logical specification of feasible molecules; and then using this specification to construct a program that...

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Literature Corpus work: 8f0269df-2df0-5532-8fa0-ac69b74cec3c
DOI: 10.1101/2025.02.14.634875

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