Virtual screening (VS) is a computational practice applied in drug discovery research. VS is popularly applied in a computer-based search for new lead molecules based on molecular similarity searching. In chemical databases similarity searching is us...
Computational and mathematical methods in medicine
33868450
A key enzyme in human immunodeficiency virus type 1 (HIV-1) life cycle, integrase (IN) aids the integration of viral DNA into the host DNA, which has become an ideal target for the development of anti-HIV drugs. A total of 1785 potential HIV-1 IN inh...
Journal of bioinformatics and computational biology
33472571
Prediction of Adverse Drug Reactions (ADRs) has been an important aspect of Pharmacovigilance because of its impact in the pharma industry. The standard process of introduction of a new drug into a market involves a lot of clinical trials and tests. ...
International journal of molecular sciences
33557253
Severe Acute Respiratory Syndrome Corona Virus 2 has altered life on a global scale. A concerted effort from research labs around the world resulted in the identification of potential pharmaceutical treatments for CoVID-19 using existing drugs, as we...
BACKGROUND: The clinical impact of postoperative opioid use requires accurate prediction strategies to identify at-risk patients. We utilize preoperative claims data to predict postoperative opioid refill and new persistent use in opioid-naïve patien...
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...
International journal of molecular sciences
33923145
The hepatotoxic potential of drugs is one of the main reasons why a number of drugs never reach the market or have to be withdrawn from the market. Therefore, the evaluation of the hepatotoxic potential of drugs is an important part of the drug devel...
Recent advances in machine learning promise to yield novel insights by interrogation of large datasets ranging from gene expression and mutation data to CRISPR knockouts and drug screens. We combined existing and new algorithms with available experim...
IEEE/ACM transactions on computational biology and bioinformatics
34081583
An outbreak of COVID-19 that began in late 2019 was caused by a novel coronavirus(SARS-CoV-2). It has become a global pandemic. As of June 9, 2020, it has infected nearly 7 million people and killed more than 400,000, but there is no specific drug. T...
IEEE/ACM transactions on computational biology and bioinformatics
33877984
The identification of drug-target interactions (DTIs) is an essential step in the process of drug discovery. As experimental validation suffers from high cost and low success rate, various computational models have been exploited to infer potential D...