Artificial intelligence for natural product drug discovery

MW Mullowney, KR Duncan, SS Elsayed… - Nature Reviews Drug …, 2023 - nature.com
Developments in computational omics technologies have provided new means to access
the hidden diversity of natural products, unearthing new potential for drug discovery. In …

Drug repurposing for viral cancers: A paradigm of machine learning, deep learning, and virtual screening‐based approaches

F Ahmed, IS Kang, KH Kim, A Asif… - Journal of Medical …, 2023 - Wiley Online Library
Cancer management is major concern of health organizations and viral cancers account for
approximately 15.4% of all known human cancers. Due to large number of patients, efficient …

Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach

S Rathod, K Shinde, J Porlekar, P Choudhari… - ACS …, 2022 - ACS Publications
Over the centuries, cancer has been considered one of the significant health threats. It holds
the position in the list of deadliest diseases over the globe. In women, breast cancer is the …

KG-Predict: A knowledge graph computational framework for drug repurposing

Z Gao, P Ding, R Xu - Journal of biomedical informatics, 2022 - Elsevier
The emergence of large-scale phenotypic, genetic, and other multi-model biochemical data
has offered unprecedented opportunities for drug discovery including drug repurposing …

Decoding Connectivity Map-based drug repurposing for oncotherapy

Y Zhao, X Chen, J Chen, X Qi - Briefings in bioinformatics, 2023 - academic.oup.com
The rising global burden of cancer has driven considerable efforts into the research and
development of effective anti-cancer agents. Fortunately, with impressive advances in …

Making sense of chemical space network shows signs of criticality

N Amoroso, N Gambacorta, F Mastrolorito, MV Togo… - Scientific Reports, 2023 - nature.com
Chemical space modelling has great importance in unveiling and visualising latent
information, which is critical in predictive toxicology related to drug discovery process. While …

Drug repurposing: An effective strategy to accelerate contemporary drug discovery

P Zhan, B Yu, L Ouyang - Drug discovery today, 2022 - pmc.ncbi.nlm.nih.gov
Because of the high risk, substantial cost and slow pace of new drug discovery and
development, drug repurposing (also called repositioning, redirecting, reprofiling) is …

Computational identification of potential inhibitors targeting cdk1 in colorectal cancer

UC Ogbodo, OA Enejoh, CH Okonkwo… - Frontiers in …, 2023 - frontiersin.org
Introduction: Despite improved treatment options, colorectal cancer (CRC) remains a huge
public health concern with a significant impact on affected individuals. Cell cycle …

Plas-20k: Extended dataset of protein-ligand affinities from md simulations for machine learning applications

DB Korlepara, V CS, R Srivastava, PK Pal, SH Raza… - Scientific Data, 2024 - nature.com
Computing binding affinities is of great importance in drug discovery pipeline and its
prediction using advanced machine learning methods still remains a major challenge as the …