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NIH grant 1R16GM165409-01: Enhancing Computer-Aided Drug Discovery Through Integration of Quantum Mechanics
Institute: {'code': 'GM', 'abbreviation': 'NIGMS', 'name': 'National Institute of General Medical Sciences', 'admin_org_id': '12500024', 'admin_funding_url': ''}. PI: JING KONG. Award: $125700.
Start: 2026-07-24T00:00:00.
PROJECT SUMMARY/ABSTRACT
This project aims to enhance drug design by integrating quantum mechanical methods
into the structure-based computer-aided drug design (CADD) process and
demonstrating the effectiveness of the quantum-enhanced CADD systematically and
comprehensively. Furthermore, the new CADD will be applied to the design of novel
inhibitors for tubulin, a protein related to many types of cancer.
CADD is an indispensable tool in drug discovery. However, despite its many successful
applications, CADD has long suffered from the issue of low accuracy and limited
chemical variety, mainly due to the empirical models employed. This leads to a high
burden on the financial and labor costs of drug development. Applying the high-
accuracy quantum mechanical methods have always been considered as the way to
improve the accuracy of calculation, and subsequently the quality of CADD results. But
the idea was never systematically realized in CADD due to the complexity and the high
computational costs associated with QM methods.
In the last two decades, the principal investigator and the co-investigator have
developed highly efficient quantum methods, making it possible to simulate biological
molecules hundreds of times faster when quantum mechanics is applied to the critical
part of the simulation target. In this project, we plan to integrate those methods into the
CADD process and demonstrate systematically how the quantum enhancement can
improve drug discovery. The specific aims of this project are: (1) Revamp the CADD
process by integrating quantum mechanics at critical steps. (2) Benchmark the
performance of the new CADD for computing the structures and binding affinities of
ligand-protein complexes. (3) Design new potential hit molecules with novel chemical
structures to bind the colchicine binding site of tubulin. The success of this project will
increase the trustworthiness of CADD and thus reduce the burden on experiments. It
will increase the overall efficiency of drug discovery and reduce its cost.document fetched 2026-08-02 08:24