Journal of chemical information and modeling
May 24, 2021
Lead optimization, a critical step in early stage drug discovery, involves making chemical modifications to a small-molecule ligand to improve properties such as binding affinity. We recently developed DeepFrag, a deep-learning model capable of recom...
Effective and timely disease surveillance systems have the potential to help public health officials design interventions to mitigate the effects of disease outbreaks. Currently, healthcare-based disease monitoring systems in France offer influenza a...
BACKGROUND: The scale and quality of the global scientific response to the COVID-19 pandemic have unquestionably saved lives. However, the COVID-19 pandemic has also triggered an unprecedented "infodemic"; the velocity and volume of data production h...
Females are approximately half of the total population worldwide, and most of them are victims of breast cancer (BC). Computer-aided diagnosis (CAD) frameworks can help radiologists to find breast density (BD), which further helps in BC detection pre...
Omics : a journal of integrative biology
Apr 21, 2021
Digital transformation is impacting every facet of science and society, not least because there is a growing need for digital services and products with the COVID-19 pandemic. But the need for digital transformation in diagnostics and personalized me...
Evidence-based STI (science, technology, and innovation) policy making requires accurate indicators of innovation in order to promote economic growth. However, traditional indicators from patents and questionnaire-based surveys often lack coverage, g...
Protein science : a publication of the Protein Society
Mar 25, 2021
EDock-ML is a web server that facilitates the use of ensemble docking with machine learning to help decide whether a compound is worthwhile to be considered further in a drug discovery process. Ensemble docking provides an economical way to account f...
Nederlands tijdschrift voor geneeskunde
Mar 19, 2021
In the Netherlands, 5 web-based systems co-exist in the public domain to provide relevant pharmacotherapeutic information for physicians, pharmacists and patients. Although these systems provide significant support to prescribers, still much can be i...
A new web server called PhotoModPlus is presented as a platform for predicting photosynthetic proteins via genome neighborhood networks (GNN) and genome neighborhood-based machine learning. GNN enables users to visualize the overview of the conserved...
Scoring functions are essential for modern in silico drug discovery. However, the accurate prediction of binding affinity by scoring functions remains a challenging task. The performance of scoring functions is very heterogeneous across different tar...