Computational hit finding, particularly virtual screening, has been a mainstay of drug discovery campaigns for decades, providing a cost-efficient complement to wet experiments. Innovation in this space slowed considerably as these approaches converg...
Genome-resolved metagenomics is a computational method that enables researchers to reconstruct microbial genomes from a given sample directly. This process involves three major steps, i.e. (i) preprocessing of the reads (ii) metagenome assembly, and ...
Journal of chemical information and modeling
Jun 9, 2025
Extensive research has shown that microRNAs (miRNAs) play a crucial role in cancer progression, treatment, and drug resistance. They have been recognized as promising potential therapeutic targets for overcoming drug resistance in cancer treatment. H...
Predicting prokaryotic phenotypes-observable traits that govern functionality, adaptability, and interactions-holds significant potential for fields such as biotechnology, environmental sciences, and evolutionary biology. In this study, we leverage m...
It is an exciting time for researchers working to link proteins to their functions. Most techniques for extracting functional information from genomic sequences were developed several years ago, with major progress driven by the availability of big d...
MOTIVATION: Drug side effects refer to harmful or adverse reactions that occur during drug use, unrelated to the therapeutic purpose. A core issue in drug side effect prediction is determining the frequency of these drug side effects in the populatio...
MOTIVATION: Allostery, the process by which binding at one site perturbs a distant site, is being rendered as a key focus in the field of drug development with its substantial impact on protein function. The identification of allosteric pockets (site...
MOTIVATION: Advances in high throughput technologies enabled large access to various types of omics. Each omics provides a partial view of the underlying biological process. Integrating multiple omics layers would help have a more accurate diagnosis....
MOTIVATION: Accurately predicting complex protein-protein interactions (PPIs) is crucial for decoding biological processes, from cellular functioning to disease mechanisms. However, experimental methods for determining PPIs are computationally expens...
Characterizing cancer presents a delicate challenge as it involves deciphering complex biological interactions within the tumor's microenvironment. Clinical trials often provide histology images and molecular profiling of tumors, which can help under...
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