APEX protocol enables rapid virtual screening of massive drug discovery libraries

Researchers have developed APEX, a novel protocol for efficiently searching massive combinatorial synthesis libraries (CSLs) used in drug discovery. APEX employs a neural network surrogate to predict compound objectives and constraints, enabling full enumeration of libraries with billions of compounds on a consumer GPU in under a minute. This method allows for the exact retrieval of approximate top-k sets, outperforming existing virtual screening algorithms in both accuracy and runtime, as demonstrated on a benchmark library of over 10 million compounds. AI

IMPACT Accelerates drug discovery by enabling rapid virtual screening of massive chemical libraries.

RANK_REASON The cluster describes a new research paper detailing a novel computational protocol for drug discovery. [lever_c_demoted from research: ic=1 ai=1.0]

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• APEX
• arXiv
• Aryan Pedawi
• Enamine REAL
• Hugging Face
• RDKit

• paper
• product
• infra

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