02249nas a2200253   4500008004100000022001400041245010800055210006900163260000800232300001200240490000700252520141900259653000901678653002401687653001901711653002101730653002201751653001501773653002201788653002001810100001801830700001801848856012901866       2023                        eng d  a0952-813X00aAIDrugApp: artificial intelligence-based Web-App for virtual screening of inhibitors against SARS-COV-20 aAIDrugApp artificial intelligencebased WebApp for virtual screen  cAPR  a395-4430 v353 a<p>
	Currently, there is no effective cure for SARS-COVID-19 diseases. The identification of novel therapeutic targets and drug-like compounds is required for the development of anti-COVID-19 drugs. Virtual screening is currently the most significant component for identifying drug-like molecules from large datasets for drug design and development. However, there are no effective easily available and user-friendly applications for virtual screening of drug leads against SARS-COV-2. Therefore, we have developed a user-friendly web-app named `AIDrugApp' for the virtual screening of inhibitor molecules against SARS-CoV-2. AIDrugApp is a novel open-access, deep learning AI-based inhibitory activity prediction and data statistics visualisation platform. Users can predict the inhibitory activities (Active/Inactive) and pIC-50 values of new compounds against SARS-CoV-2 replicase polyprotein, 3CLpro and human angiotensin-converting enzymes. It is also useful for virtual screening of chemical features of molecules towards SARS-COVID-19 clinical trial bioactivities. This paper presents the development and architecture of AIDrugApp. We also present two case studies where large sets of molecules were screened using the `Bioactivity Prediction' module of our app. Screened molecules were analysed further for validation by molecular docking and ADME analysis to identify the potential drug candidates.</p>
10aADME10adeep neural network10adrug designing10amachine learning10aMolecular docking10aSARS-CoV-210avirtual screening10aWeb application1 aKarade, Divya1 aKarade, Vikas  uhttps://library.ncl.res.in/content/aidrugapp-artificial-intelligence-based-web-app-virtual-screening-inhibitors-against-sars