TY  - JOUR
T1  - Chemical Identity Before Molecular Prediction: A Pharmacoinformatics Framework for Resolving Stereochemistry, Salt Forms, Tautomerism, and Duplicate Records in Pharmaceutical Knowledge Bases
A1  - Marta Nowak
A1  - Hassan Al-Rashid
A1  - Aisha Bello
JF  - International Journal of Pharmaceutical Research and Allied Sciences
JO  - Int J Pharm Res Allied Sci
SN  - 2277-3657
Y1  - 2025
VL  - 14
IS  - 3
DO  - 10.51847/wZ1d8zMJUu
SP  - 184
EP  - 194
N2  - Pharmaceutical knowledge bases frequently join structural records, substance descriptions and bioactivity observations through molecular identifiers whose normalization rules are rarely identical. A canonical structure can therefore provide reliable computational matching while obscuring distinctions relevant to stereochemistry, tautomerism, salt composition and the material actually tested. This conceptual and methodological analysis examines published molecular-curation procedures, chemical databases and predictive-data studies, and reconceptualizes duplicate detection as an endpoint-conditioned relation between provenance-bearing records. It distinguishes graph representation, assigned chemical state, material composition, observed assay entity and prediction unit, and proposes auditable rules for preserving these distinctions during integration. Competing explanations include assay heterogeneity, identifier errors and data-partition leakage. The resulting decision specification is offered for prospective expert adjudication and controlled modeling comparisons; its accuracy and utility have not been empirically validated. Chemical identity must be established at the level required by the intended pharmaceutical inference before molecular records are merged or prediction labels pooled.
UR  - https://ijpras.com/article/chemical-identity-before-molecular-prediction-a-pharmacoinformatics-framework-for-resolving-stereoc-zcuedggccnoiwn4
ER  -