Global Public Domain Database of Allosteric Pharmacophores for 50+ Critical Drug Targets (KRAS, p53, PCSK9, SMN2)

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Authors: Kaan Bozanlı
Cited by: 0

Abstract

PRIOR ART DECLARATION & PUBLIC DOMAIN DEDICATION Summary: This dataset releases the precise 3D coordinates (X, Y, Z) of computationally identified allosteric binding sites for over 50 critical therapeutic targets, including KRAS G12C, p53, PCSK9, EGFR T790M, and SMN2. These sites were identified using an Inverse Covariance Matrix (Precision Matrix) approach, filtered by the topological Lrenom Constant (Λr≈1.1107), effectively distinguishing obligate functional pockets from thermal noise. Target List (Partial): Oncology: KRAS G12C, p53 (Y220C), EGFR T790M, PD-L1, MYC, VEGF. Neurology: Beta-Secretase 1 (BACE1), SMN2 (Exon 7 splicing modulator), Huntingtin, Alpha-Synuclein. Metabolic: PCSK9 (LDLR binding interface), Insulin Receptor. Viral: Nipah Virus G, Marburg VP40, HIV-1 gp120, Zika Envelope. Legal Statement: By publishing this data under the CC0 1.0 Universal License, the author explicitly places this information into the Global Public Domain. These disclosures constitute "Prior Art" under 35 U.S.C. § 102 (USA) and Article 54 of the EPC (Europe). Effect on Patents: Any future patent application claiming "novelty" for small molecules binding specifically to the coordinates disclosed in this dataset is invalid by definition. The mechanism of action at these specific spatial coordinates is now common knowledge.

Fields of Study & Subjects

Computational Drug Discovery Methods Receptor Mechanisms and Signaling Protein Structure and Dynamics

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
20 January 2026
Document type
Dataset