SUPPORTING INFORMATION: IFPTML Multi-output Modelling for Anti-Retroviral Compounds Including Drug Structure and Target Protein Sequences Information
Version 2 2025-04-08, 18:43
Version 1 2025-02-06, 11:19
dataset
posted on 2025-04-08, 18:43 authored by Emilia VasquezEmilia Vasquez, Carlos Santolaria, Sonia ArrasateSonia Arrasate, Humbert G. DiazHumbert G. DiazDocuments
SI01: Table S1. Dataset used and results of the MMA model, including compound code, molecular descriptors, and conditions of assay was delivered in the file – SI01.xlsx
SI02: Table S2. Protein sequences and calculated operators – SI02.xlsx
SI03: Table S3. MMAs operators for compounds average values– SI03.xlsx
SI04: Table S4. Pharmacological parameters (c0) in ChEMBL data set of antiretrovirals preclinical experimental assays – SI04.xlsx
