WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking.

ABSTRACT: While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery. Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, WelQrate. Specifically, our contributions are threefold: WelQrate Dataset Collection - we introduce a meticulously curated collection of 9 datasets spanning 5 therapeutic target classes. Our hierarchical curation pipelines, designed by drug discovery experts

SUBMITTER: Liu YL 

PROVIDER: S-EPMC11601797 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature