STATE COLLEGE, PENNSYLVANIA [December 2, 2020] – QuantumBio Inc. discusses the procedures and settings for its DivCon Discovery Suite software package with the Movable Type (MT) module and offers validation benchmarks in their paper published in the Journal of Chemical Information and Modeling (JCIM) – made available under OpenAccess in the November 23, 2020 Novel Directions in Free Energy Methods and Applications special issue.
MovableType is a patented free energy-based computational method for characterizing biological complexes, such as protein-ligand structures. The publication highlights that, compared to traditional methods, MovableType enables researchers to assess a broader range of molecular configurations at reduced computational expense—a longstanding barrier to efficient drug discovery and design.
QuantumBio integrated MT into its DivCon Discovery Suite software package and validated its performance on a wide range of protein-ligand structures by utilizing two publicly available validation benchmarks: 1) the industry-standard Comparative Assessment of Scoring Functions (CASF-2016)—containing 57 protein targets and 285 ligands and 2) a set of 10 protein targets with 248 corresponding ligands from the PDBBind database.
The publication discusses how the MT method reduces the computational expense for energy state sampling using numerical integration methods that independently calculate each atomic partition function from an initial molecular conformation. QuantumBio outlines how the method can use various input types and parameters and exhibits comparable predictability whether the technique involves “expensive” X-ray structures or “inexpensively docked” theoretical models.
QuantumBio demonstrates that MT’s prediction profile is extraordinarily robust when challenged with reasonably docked poses—even for large ligands with high structural diversity. Additionally, using the described methods and parameters in the paper, MT performance with cheaply docked poses is comparable to and even sometimes outperforms its performance with more expensive poses determined using X-ray crystallography.
The results suggest that QuantumBio’s DivCon Discovery Suite with the MT module is a good option for fast free energy-based receptor−ligand virtual screening for drug discovery and drug design studies.
About QuantumBio Inc.
QuantumBio Inc. is a software and services company that provides innovative technical solutions to pharmaceutical, life sciences, and biotechnology companies and academic scientists to enhance the drug discovery process by improving their understanding of biochemical structure and function. QuantumBio offers a powerful suite of products built on cutting-edge science that utilizes the highest levels of theory to achieve high accuracy, performance, and versatility.
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