Descriptors used for ASAP-Polaris Antiviral Competition (ADME)

Descriptors used for ASAP-Polaris Antiviral Competition, top 3 place (VChupakhin): slp: descriptors and models by ADMET Predictor v12 (Simulations Plus) VChupakhin_SimulationsPlus_AntiviralASAPPolaris_ADMET_2025_ADMET_frag_slp_train.txt VChupakhin_SimulationsPlus_AntiviralASAPPolaris_ADMET_2025_ADMET_frag_slp_test.txt frag: sparse, rdkit-based Morgan count descriptors (see paper for details). VChupakhin_SimulationsPlus_AntiviralASAPPolaris_ADMET_2025_ADMET_frag_frag_train.txt VChupakhin_SimulationsPlus_AntiviralASAPPolaris_ADMET_2025_ADMET_frag_frag_test.txt metab: SyGMa descriptors, probability-like descriptors for metabolic rule VChupakhin_SimulationsPlus_AntiviralASAPPolaris_ADMET_2025_ADMET_frag_metab_train.txt VChupakhin_SimulationsPlus_AntiviralASAPPolaris_ADMET_2025_ADMET_frag_metab_test.txt SLPPolarisADMET.py - conceptual pipeline used for competition submissions.