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TargetMol targetmol metabolites
Targetmol Metabolites, supplied by TargetMol, used in various techniques. Bioz Stars score: 93/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/targetmol+metabolites/Abemaciclib+Metabolites+M2/pm40029701__ct4c01246_si_001-79-24-24
Average 93 stars, based on 1 article reviews

targetmol metabolites - by Bioz Stars, 2026-09

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Article Title: Computation-Enabled Structure-Based Discovery of Potent Binders for Small-Molecule Aptamers
Article Snippet: .. Compound database sources (1,679,043 compounds) Drugs: ZINC FDA Drugs (1,495 compounds) and DrugBank (6,840 compounds); Metabolites: HMDB Endogenous (29,332 compounds), HMDB Food (32,518 compounds), TargetMol metabolites (5,100 compounds), Amino acids and their derivatives (304 compounds); Toxicants: HMDB Toxin (164 compounds) and EPA DSS TOX (1,217 compounds). .. Vendors: ChemDiv (1,220,267 compounds), Specs (330,806 compounds) and Vitas-M (51,000 compounds); Computation stages Stage 1: Ensemble docking (Glide) Stage 2: Post-docking induced-fit refinement (Prime MM-GBSA) Stage 3: MDs-based binding affinity estimation (MM/GBSA+NMA) Number of screened compounds 1,679,043 17,246 142 Descriptive statistics Mean value −4.4 ± 2.0 −18.5 ± 22.0 −11.1 ± 8.2 Minimum −11.3 −114.5 −32.8 Median −4.48 −19.7 −11.7 Maximum 406.2 49.9 12.1 Positive control (L-Arm–LABA) Docking score = −7.46 MMGBSA dG Bind = −56.90 kcal/mol ∆Gtheor−GB = −24.62 kcal/mol Selection criteria for next stage 1) Docking score < −7.46; 2) forming at least one hydrogen bond with LABA 1) MMGBSA dG Bind < −56.90 kcal/mol; 2) forming hydrogen bonds with C9; 3) molecular weight < 500 Da; 4) having an aromatic ring or guanidinium; Five compounds with ∆Gtheor−GB < −24.62 kcal/mol Number of retained compounds 17,246 142 17 Notes Approximately 85% of the compounds could not be docked to LABA pocket.

Article Title: Computation-Enabled Structure-Based Discovery of Potent Binders for Small-Molecule Aptamers
Article Snippet: .. Compound database sources (76,970 compounds) Drugs: ZINC FDA Drugs (1,495 compounds) and DrugBank (6,840 compounds); Metabolites: HMDB Endogenous (29,332 compounds), HMDB Food (32,518 compounds), TargetMol metabolites (5,100 compounds), Amino acids and their derivatives (304 compounds); Toxicants: HMDB Toxin (164 compounds) and EPA DSS TOX (1,217 compounds). ..

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