APEX factorizes a neural network's molecular predictions into per-building-block contributions, enabling near-exhaustive ranking of a 10-billion-compound synthesis library on a single GPU.
A ``rule of three'' for fragment-based lead discovery? Drug Discovery Today, 8 0 (19): 0 876--877, 2003
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APEX: Approximate-but-exhaustive search for ultra-large combinatorial synthesis libraries
APEX factorizes a neural network's molecular predictions into per-building-block contributions, enabling near-exhaustive ranking of a 10-billion-compound synthesis library on a single GPU.