Therapeutic candidates for SARS-CoV-2 [electronic resource] : in silico predictions and selected experimental validation for public small molecule libraries and designed synthetic antibodies

• Ngôn ngữ: eng
• Ký hiệu phân loại: 615.78 Drugs affecting nervous system
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. National Nuclear Security Administration ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2020
• Mô tả vật lý: Size: 10+ TB : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 261810
• Chủ đề: 1. 60 applied life sciences; 2. Covid-19; 3. Covid-19 drug candidates; 4. Covid-19 drug screening; 5. Covid-19 drugs; 6. Covid-19 protease; 7. Covid-19 spike protein; 8. Sars-cov-2

Tóm tắt

Results of computationally screening public small-molecule libraries for binding to Covid-19 protein binding sites (four sites on two proteins, initially), including both mechanistic (physics-based) calculations and machine learning-based predictions, along with selected experimental validation. In addition, model predictions of safety and pharmacokinetic parameters are provided for each molecule, as well as molecular descriptors that are features used in the models. Finally, selected designed synthetic antibodies and binding predictions are also available.