Version 1
: Received: 10 August 2022 / Approved: 11 August 2022 / Online: 11 August 2022 (08:40:37 CEST)
Version 2
: Received: 19 October 2023 / Approved: 19 October 2023 / Online: 19 October 2023 (13:38:05 CEST)
How to cite:
Li, W.; Vottevor, G. Towards a Truly General Intermolecular Binding Affinity Calculator for Drug Discovery & Design. Preprints2022, 2022080213. https://doi.org/10.20944/preprints202208.0213.v2
Li, W.; Vottevor, G. Towards a Truly General Intermolecular Binding Affinity Calculator for Drug Discovery & Design. Preprints 2022, 2022080213. https://doi.org/10.20944/preprints202208.0213.v2
Li, W.; Vottevor, G. Towards a Truly General Intermolecular Binding Affinity Calculator for Drug Discovery & Design. Preprints2022, 2022080213. https://doi.org/10.20944/preprints202208.0213.v2
APA Style
Li, W., & Vottevor, G. (2023). Towards a Truly General Intermolecular Binding Affinity Calculator for Drug Discovery & Design. Preprints. https://doi.org/10.20944/preprints202208.0213.v2
Chicago/Turabian Style
Li, W. and Gary Vottevor. 2023 "Towards a Truly General Intermolecular Binding Affinity Calculator for Drug Discovery & Design" Preprints. https://doi.org/10.20944/preprints202208.0213.v2
Abstract
Intermolecular interactions are the fabrics underlying almost all processes in living organisms, where two cornerstone concepts, intermolecular binding affinity (K d ) and binding energy (ΔG), have long been established to physically describe the strengths of biomolecular interactions, e.g., drug-target K d and ΔG to describe the strength of drug-target interaction. The past two-three years saw a big step forward in the use of artificial intelligence (AI) in structural biology (e.g., AlphaFold for protein structure prediction) and drug discovery & design. In light of the roles of K d and ΔG in drug discovery & design, the speed of this AI progress raises a question of what’s next for its practical application in the pharmaceutical industry, in addition to a system-wide account of biomolecular structures and motions. Last August, the concept of a general intermolecular binding affinity calculator (GIBAC) was for the first time coined and proposed in an MDPI-published preprint. Here, this article puts forward an updated conceptual and practical framework of GIBAC, including its inception, definition, construction, practical applications, technical challenges and limitations, and future directions. Moreover, this article argues that the time is now ripe for the construction of such an accurate, precise and efficient GIBAC to be on the agenda of the entire drug discovery & design community, to ensure its applicability & reliability, and to enhance its value in drug R&D in future.
Keywords
GIBAC; Biophysics; Structural Biology; Drug discovery \& design; Artificial intelligence-integrated drug discovery
Subject
Biology and Life Sciences, Biophysics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
