Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products
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Summary
This work develops a virtual focused compound library of HIV-1 viral protease inhibitors from natural product fragments, a combination of natural products fragments that keep the desired structural characteristics from different natural products.
- Type
- article
- Published
- 2021-11-08
- Cited by
- 9
- References
- 51
- Access
- Open access
- OpenAlex
- https://openalex.org/W3215392900
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:243976584
Keywords
Human immunodeficiency virus (HIV), Natural product, Chemical space, Protease, Natural (archaeology)
References
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- Molecular properties that influence the oral bioavailability of drug candidates.
- Anti-AIDS Agents 81. Design, Synthesis and Structure-Activity Relationship Study of Betulinic Acid and Moronic Acid Derivatives as Potent HIV Maturation Inhibitors
- Bevirimat: A Novel Maturation Inhibitor for the Treatment of HIV-1 Infection
- Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
- Reoptimization of MDL Keys for Use in Drug Discovery
- The use of isolated natural products as scaffolds for the generation of chemically diverse screening libraries for drug discovery.
- HIV/AIDS
- Twenty years on: the impact of fragments on drug discovery
- Lipophilicity in Drug Development: Too Much or Not Enough?
- HIV Diagnosis and Treatment through Advanced Technologies
- DrugBank 5.0: a major update to the DrugBank database for 2018
- Structure and Anti-HIV Activity of Betulinic Acid Analogues
Cited by
- Progress and Impact of Latin American Natural Product Databases
- Natural products subsets: generation and characterization
- FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
- QuickFit: A High-Throughput RT-qPCR-Based Assay to Quantify Viral Growth and Fitness In Vitro
- Artificial intelligence in assisting pathogenic microorganism diagnosis and treatment: a review of infectious skin diseases
- Pre‐training strategy for antiviral drug screening with low‐data graph neural network: A case study in HIV‐1 K103N reverse transcriptase
- Computational Screening and Molecular Dynamics of Natural Compounds Targeting TEM‐1, CTXM‐15, and CMY‐2 β‐Lactamases Mediated Ceftriaxone Resistance in Salmonella Typhi
- QuickFit: A high-throughput RT-qPCR-based assay to quantify viral growth and fitness in vitro
- Inteligencia Artificial Aplicada al Descubrimiento de Nuevos Fármacos
- Progress and Impact of Latin American Natural Product Databases
- In Silico Drug Design and Discovery: Big Data for Small Molecule Design
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