Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios.

Emerging pathogens are a historic threat to public health and economic stability. Current trial-and-error approaches to identify new therapeutics are often ineffective due to their inefficient exploration of the enormous small molecule design space. Here, we present a data-driven computational framework composed of hybrid evolutionary algorithms for evolving functional groups on existing drugs to improve their binding affinity toward the main protease (Mpro) of SARS-CoV-2. We show that combinations of functional groups and sites are critical to design drugs with improved binding affinity, which can be easily achieved using our framework by exploring a fraction of the available search space. Atomistic simulations and experimental validation elucidate that enhanced and prolonged interactions between functionalized drugs and Mpro residues result in their improved therapeutic value over that of the parental compound. Overall, this novel framework is extremely flexible and has the potential to rapidly design inhibitors for any protein with available crystal structures.

A review of recent advances and applications of machine learning in tribology.

In tribology, a considerable number of computational and experimental approaches to understand the interfacial characteristics of material surfaces in motion and tribological behaviors of materials have been considered to date. Despite being useful in providing important insights on the tribological properties of a system, at different length scales, a vast amount of data generated from these state-of-the-art techniques remains underutilized due to lack of analysis methods or limitations of existing analysis techniques. In principle, this data can be used to address intractable tribological problems including structure-property relationships in tribological systems and efficient lubricant design in a cost and time effective manner with the aid of machine learning. Specifically, data-driven machine learning methods have shown potential in unraveling complicated processes through the development of structure-property/functionality relationships based on the collected data. For example, neural networks are incredibly effective in modeling non-linear correlations and identifying primary hidden patterns associated with these phenomena. Here we present several exemplary studies that have demonstrated the proficiency of machine learning in understanding these critical factors. A successful implementation of neural networks, supervised, and stochastic learning approaches in identifying structure-property relationships have shed light on how machine learning may be used in certain tribological applications. Moreover, ranging from the design of lubricants, composites, and experimental processes to studying fretting wear and frictional mechanism, machine learning has been embraced either independently or integrated with optimization algorithms by scientists to study tribology. Accordingly, this review aims at providing a perspective on the recent advances in the applications of machine learning in tribology. The review on referenced simulation approaches and subsequent applications of machine learning in experimental and computational tribology shall motivate researchers to introduce the revolutionary approach of machine learning in efficiently studying tribology.