The de novo design of antimicrobial therapeutics involves the exploration of a vast chemical repertoire to find compounds with broad-spectrum potency and low toxicity. Here, we report an efficient computational method for the generation of antimicrob...
Dipeptidyl peptidase-4 (DPP4) is highly participated in regulating diabetes mellitus (DM), and inhibitors of DPP4 may act as potential DM drugs. Therefore, we performed a novel artificial intelligence (AI) protocol to screen and validate the potentia...
Machine Learning-assisted Lipid Phase Analysis (MLLPA) is a new Python 3 module developed to analyze phase domains in a lipid membrane based on lipid molecular states. Reading standard simulation coordinate and trajectory files, the software first an...
Aptamers can be regarded as efficient substitutes for monoclonal antibodies in many diagnostic and therapeutic applications. Due to the tedious and prohibitive nature of SELEX (systematic evolution of ligands by exponential enrichment), the in silico...
The rampant spread of COVID-19, an infectious disease caused by SARS-CoV-2, all over the world has led to over millions of deaths, and devastated the social, financial and political entities around the world. Without an existing effective medical the...
Journal of chemical information and modeling
Jan 29, 2021
Colorectal cancer is considered one of the leading causes of death that is linked with the Kirsten Rat Sarcoma () harboring codons 13 and 61 mutations. The objective for this study is to search for clinically important codon 61 mutations and analyze ...
Allosteric molecules provide a powerful means to modulate protein function. However, the effect of such ligands on distal orthosteric sites cannot be easily described by classical docking methods. Here, we applied machine learning (ML) approaches to ...
Journal of chemical information and modeling
Dec 16, 2020
Atomic charges are critical quantities in molecular mechanics and molecular dynamics, but obtaining these quantities requires heuristic choices based on atom typing or relatively expensive quantum mechanical computations to generate a density to be p...
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Dec 7, 2020
Drugs in solid dispersion (SD) take advantage of fast and extended dissolution, thus attains a higher bioavailability than the crystal form. However, current development of SD relies on a random large-scale formulation screening method with low effic...
To greatly expand the druggable genome, fast and accurate predictions of cryptic sites for small molecules binding in target proteins are in high demand. In this study, we have developed a fast and simple conformational sampling scheme guided by norm...