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LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening
PulseAugur coverage of LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening — every cluster mentioning LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening across labs, papers, and developer communities, ranked by signal.
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Papers · 30d
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RECENT · PAGE 1/1 · 2 TOTAL
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AI and ML methods show modest gains in virtual screening benchmarks
A new paper critically evaluates several AI-based docking tools, including DiffDock and GNINA, on the LIT-PCBA library. The study found that AutoDock-GPU combined with GNINA rescoring performed best among single methods…
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New h-MINT model improves drug discovery binding affinity prediction
Researchers have developed h-MINT, a novel hierarchical molecular interaction network designed to improve drug discovery by better representing molecular fragments. This approach uses an OverlapBPE tokenization method t…