Recognition of De Novo Drug Design for Targeted Chemical Libraries through Optimization Techniques DOI

K S Balamurugan,

Sundara Rajulu Navaneethakrishnan,

Senduru Srinivasulu

et al.

Published: Sept. 18, 2024

Language: Английский

Advances in artificial intelligence for drug delivery and development: A comprehensive review DOI
Amol D. Gholap, Md Jasim Uddin, Md. Faiyazuddin

et al.

Computers in Biology and Medicine, Journal Year: 2024, Volume and Issue: 178, P. 108702 - 108702

Published: June 7, 2024

Language: Английский

Citations

47
Applications of Machine Learning Approaches for the Discovery of SARS-CoV-2 PLpro Inhibitors DOI
Sourav Pal, Kellie D. Nance, Dirgha Raj Joshi

et al.

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 16, 2025

The global impact of SARS-CoV-2 highlights the need for treatments beyond vaccination, given limited availability effective medications. While Pfizer introduced Paxlovid, an FDA-approved antiviral targeting main protease (Mpro), this study focuses on designing new antivirals against another protease, papain-like (PLpro), which is crucial viral replication and immune suppression. NCATS/NIH performed a high-throughput screen ∼15,000 molecules from internal molecular library, identifying initial hits with 0.5% success rate. To improve hit rate identify potent inhibitors, machine learning-based virtual screens were applied to ∼150,000 compounds, yielding 125 top predicted hits. Biochemical evaluation revealed 25 promising 20% hit-rate IC50 values 1.75 μM <36 across 13 chemotypes. Further analog screening those chemotypes, as part structure–activity relationships, led 20 additional Additionally, hit-to-lead optimization chemotype 7 produced 10 more analogs. These PLpro inhibitors provide templates development COVID-19.

Language: Английский

Citations

1
AI-Driven Decision-Making Applications in Pharmaceutical Sciences DOI
Bancha Yingngam, Abhiruj Navabhatra,

Polpan Sillapapibool

et al.

Advances in media, entertainment and the arts (AMEA) book series, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 63

Published: Jan. 10, 2024

This chapter explores AI's influence on pharmaceutical sciences, highlighting its enhancement of traditional design methodologies. It transformational role in key sectors, including drug discovery, virtual screening, and formulation development. ability to efficiently identify potential candidates from large chemical libraries use optimization algorithms the selection suitable excipients dosage forms are discussed. The also emphasizes significance improving manufacturing processes through parameter refinement, quality outcome prediction, real-time anomaly detection. integration methods with AI ensures robust, reliable, AI-driven that compliant regulations. In conclusion, highlights sciences importance methods. approach empowers scientists innovate, speed up development, improve patient outcomes.

Language: Английский

Citations

7
The Applications of Artificial Intelligence (AI)-Driven Tools in Virus-Like Particles (VLPs) Research DOI

Bugude Laxmi,

P. Uma Maheswari Devi,

Naveen Thanjavur

et al.

Current Microbiology, Journal Year: 2024, Volume and Issue: 81(8)

Published: June 21, 2024

Language: Английский

Citations

5
Explainable biology for improved therapies in precision medicine: AI is not enough DOI
Igor Jurišica

Best Practice & Research Clinical Rheumatology, Journal Year: 2024, Volume and Issue: unknown, P. 102006 - 102006

Published: Sept. 1, 2024

Language: Английский

Citations

2
A Comprehensive Review of Algorithms Developed for Rapid Pathogen Detection and Surveillance DOI

Amna Zar,

Lubna Zar,

Sara Mohsen

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

1
Antiviral Drug Discovery DOI Open Access
Zhenzhen Zhou, Xinyong Liu, Dongwei Kang

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(13), P. 7413 - 7413

Published: July 6, 2024

A vast and painful price has been paid in the battle against viruses global health [...]

Language: Английский

Citations

1
Understanding the Relationship Between the Russian War in Ukraine and COVID-19 Spread in Canada Using Machine Learning Techniques DOI
Dmytro Chumachenko, Plinio Pelegrini Morita

Lecture notes in networks and systems, Journal Year: 2024, Volume and Issue: unknown, P. 223 - 234

Published: Jan. 1, 2024

Language: Английский

Citations

0
Identification of Potential SARS-CoV-2 Main Protease Inhibitors Using Drug Repurposing and Molecular Modeling DOI

Alexander M. Andrianov,

Konstantin V. Furs,

Anna V. Gonchar

et al.

Lecture notes in computer science, Journal Year: 2024, Volume and Issue: unknown, P. 439 - 448

Published: Jan. 1, 2024

Language: Английский

Citations

0
Computational Innovations in Molecular Docking Unveiling Therapeutic Potential DOI
Pooja Singh, Vidya Niranjan,

S Likitha

et al.

Advances in medical technologies and clinical practice book series, Journal Year: 2024, Volume and Issue: unknown, P. 127 - 158

Published: Oct. 25, 2024

Molecular docking approaches have evolved over time, from small molecule-receptor interactions to protein-protein and nucleic acid-ligand interactions. The importance of molecular stems its capacity forecast optimise therapeutic targets, find lead compounds, reveal structure-activity connections. Researchers can effectively screen huge chemical libraries using virtual screening simulations, prioritise candidates for experimental testing, create analogues with improved pharmacological characteristics. manuscript also discusses docking's potential in predicting drug binding affinities, investigating protein flexibility, repurposing current drugs new purposes, ultimately paving up opportunities personalised medicine based on individual genetic profiles.

Language: Английский

Citations

0