A5090000437- Computational Drug Discovery Methods
- European and International Contract Law
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National Center for Advancing Translational Sciences
2020-2025
National Institutes of Health
2020-2025
Birla Institute of Technology, Mesra
2024
Mitsubishi Tanabe Pharma Corporation
2021
Pfizer (United States)
2021
University of Vienna
2017-2020
K J Somaiya Medical College
2020
Jaypee University of Information Technology
2010-2017
Arizona State University
2006-2015
Computational methods to predict molecular properties regarding safety and toxicology represent alternative approaches expedite drug development, screen environmental chemicals, thus significantly reduce associated time costs. There is a strong need interest in the development of computational that yield reliable predictions toxicity, many approaches, including recently introduced deep neural networks, have been leveraged towards this goal. Herein, we report on collection, curation,...
The Coronavirus Disease-2019 (COVID-19) pandemic persists to have a mortifying impact on the health and well-being of global population. A continued rise in number patients testing positive for COVID-19 has created lot stress governing bodies across globe they are finding it difficult tackle situation. We developed an outbreak prediction system top 10 highly densely populated countries. proposed models forecast count new cases likely arise successive 5 days using 9 different machine learning...
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic has prompted researchers to pivot their efforts finding antiviral compounds and vaccines. In this study, we focused on the human host cell transmembrane protease serine (TMPRSS2), which plays an important role in viral life cycle by cleaving spike protein initiate membrane fusion. TMPRSS2 is attractive target received attention for development of drugs against SARS Middle East syndrome. Starting with comparative...
Behavior of adiabatic logic circuits in weak inversion or subthreshold regime is analyzed depth for the first time literature to make great improvement ultralow-power circuit design. This novel approach efficacious low-speed operations where power consumption and longevity are pivotal concerns instead performance. The schematic layout a 4-bit carry look ahead adder (CLA) has been implemented show workability proposed logic. effect temperature process parameter variations on logic-based CLA...
Cheminformatics datasets used in classification problems, especially those related to biological or physicochemical properties, are often imbalanced. This presents a major challenge development of silico prediction models, as the traditional machine learning algorithms known work best on balanced datasets. The class imbalance introduces bias performance these due their preference towards majority class. Here, we present comparison seven different meta-classifiers for ability handle...
Nucleic acid nanoparticles, or NANPs, rationally designed to communicate with the human immune system, can offer innovative therapeutic strategies overcome limitations of traditional nucleic therapies. Each set NANPs is unique in their architectural parameters and physicochemical properties, which together type delivery vehicles determine kind magnitude response. Currently, there are no predictive tools that would reliably guide design desired immunological outcome, a step crucial for...
Antibiotic-resistant bacterial infections loom over humanity as an increasing deadly threat. There exists a dire need for new treatments, especially those that synergize with our existing arsenal of antibiotic drugs to help overcome the gap in efficacy and attenuate development antibiotic-resistance most dangerous pathogens. Quorum sensing systems bacteria drive formation biofilms, increase surface motility, enhance other virulence factors, making these attractive targets discovery novel...
Abstract Pancreatic cancer treatment often relies on multi-drug regimens, but optimal combinations remain elusive. This study evaluates predictive approaches to identify synergistic drug using a dataset from the National Center for Advancing Translational Sciences (NCATS). Screening 496 of 32 anticancer compounds against PANC-1 cells experimentally determined degree synergism and antagonism. Three research groups (NCATS, University North Carolina, Massachusetts Institute Technology) leverage...
Cytochrome P450 enzymes are responsible for the metabolism of >75% marketed drugs, making it essential to identify contributions individual cytochromes total clearance a new candidate drug. Overreliance on one cytochrome levies high risk drug-drug interactions; and considering that several human polymorphic, can also lead highly variable pharmacokinetics in clinic. Thus, would be advantageous understand likelihood chemical entities interact with major at an early stage drug discovery...
The agreements that form the subject matter of discussion are in restraint trade enumerated Section 27 Act. According to 27, every agreement by which any one is restrained from exercising a lawful profession, or business kind, extent void. However, there an exception it, i.e. if party sells his goodwill another then he can agree with buyer will not carry on similar within specified local limits. Such would be valid and hit 27.
The COVID-19 pandemic has had enormous health, economic, and social consequences. Vaccines have been successful in reducing rates of infection hospitalization, but there is still a need for acute treatment the disease. We investigate whether compounds that bind human angiotensin-converting enzyme 2 (ACE2) protein can decrease SARS-CoV-2 replication without impacting ACE2's natural enzymatic function. Initial screening diversity library resulted hit active an ACE2-binding assay, which showed...
The bile salt export pump (BSEP) actively transports conjugated monovalent acids from the hepatocytes into bile. This facilitates formation of micelles and promotes digestion absorption dietary fat. Inhibition BSEP leads to decreased flow accumulation cytotoxic salts in liver. A number compounds have been identified interact with BSEP, which results drug-induced cholestasis or liver injury. Therefore, silico approaches for flagging as potential inhibitors would be high value early stage drug...
Treatment regimens, especially in cancer, often include more than one medicine order to achieve durable outcomes. Identifying the optimal combination of treatments has historically been done through clinical trial and error. And for many conditions, such as pancreatic an treatment protocol remained elusive, best available combinations provide only modest benefit. Recent developments have led application both experimental screening approaches silico modeling methods identify synergistic drug...
Prior to the clinical phases of testing, safety, efficacy and pharmacokinetic profiles lead compounds are evaluated in animal studies. These tests primarily performed rodents, such as mouse rats. In order reduce number experiments, computational models that predict outcome these studies thus aid prioritization preclinical candidates heavily needed. However, although for human off-target interactions with decent quality available, they cannot easily be transferred rodents due lack respective...
Hepatocellular organic anion transporting polypeptides (OATP1B1, OATP1B3, and OATP2B1) are important for proper liver function the regulation of drug elimination process. Understanding their roles in different conditions toxicity cancer requires an in-depth investigation hepatic OATP–ligand interactions selectivity. However, such studies impeded by lack crystal structures, promiscuous nature these transporters, limited availability reliable bioactivity data, which spread over data sources...
Hepatic steatosis (fatty liver) is a severe liver disease induced by the excessive accumulation of fatty acids in hepatocytes. In this study, we developed reliable silico models for predicting hepatic on basis an vivo data set 1041 compounds measured rodent studies with repeated oral exposure. The imbalanced nature (1:8, "steatotic" belonging to minority class) required use meta-classifiers—bagging stratified under-sampling and Mondrian conformal prediction—on top base classifier random...
The National Center for Advancing Translational Sciences (NCATS) has been actively generating SARS-CoV-2 high-throughput screening data and disseminates it through the OpenData Portal (https://opendata.ncats.nih.gov/covid19/). Here, we provide a hybrid approach that utilizes NCATS from cytopathic effect reduction assay to build predictive models, using both machine learning pharmacophore-based modeling. Optimized models were used perform two iterative rounds of virtual predict small...
In the field of medicinal chemistry, discovery novel compounds with therapeutic potential is utmost importance. However, conventional approach to drug discovery, relying on high-throughput screening (HTS), encounters limitations such as reagent availability and labor costs. Although a hit-finding campaign starts virtual screen millions compounds, hit-to-lead lead optimization stages often require designing, synthesizing, profiling thousands analogs before selecting clinical candidates....
Thrombosis, a key factor in most cardiovascular diseases, is major contributor to human mortality. Existing antithrombotic agents carry risk of bleeding. Consequently, there keen interest discovering innovative that can prevent thrombosis without negatively impacting hemostasis. Platelets play crucial roles both hemostasis and thrombosis. We have previously characterized calcium- integrin-binding protein 1 (CIB1) as regulatory molecule regulates platelet function. CIB1 interacts with several...
Ubiquitination is a post-translational modification that elicits variety of cellular responses. Deubiquitinases (DUBs) remove ubiquitin moieties from proteins and modulate processes by counteracting the ligase activities. deubiquitination are tightly regulated different mechanisms their dysregulation associated with many diseases. Discovery DUB inhibitors could not only lead to therapeutics but also facilitate understanding ubiquitination/deubiquitination regulatory mechanisms. To enable...