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AntiHIV-Pred: Web-resource for in silico prediction of anti-HIV/AIDS activity
MOTIVATION: Identification of new molecules promising for treatment of HIV-infection and HIV-associated disorders remains an important task in order to provide safer and more effective therapies. Utilization of prior knowledge by application of computer-aided drug discovery approaches reduces time & financial expenses and increases the chances of positive results in anti-HIV R&D. To provide the scientific community with a tool that allows estimating of potential agents for treatment of HIV-infection and its comorbidities, we have created a freely-available web-resource for prediction of relevant biological activities based on the structural formulae of drug-like molecules. RESULTS: Over 50,000 experimental records for antiretroviral agents from ChEMBL database were extracted for creating the training sets. After careful examination, about seven thousand molecules inhibiting five HIV-1 proteins were used to develop regression and classification models with the GUSAR software. The average values of R2=0.95 and Q2=0.72 in validation procedure demonstrated the reasonable accuracy and predictivity of the obtained (Q)SAR models. Prediction of 81 biological activities associated with the treatment of HIV-associated comorbidities with 92% mean accuracy was realized using the PASS program. AVAILABILITY: Freely available on the web at http://www.way2drug.com/hiv/. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
pmid: 31418763 Bioinformatics 影响因子: 4.531 发表日期: 20190816 官网 免费下载
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