Artificial intelligence for natural product drug discovery
Developments in computational omics technologies have provided new means to access
the hidden diversity of natural products, unearthing new potential for drug discovery. In …
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
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 …
approximately 15.4% of all known human cancers. Due to large number of patients, efficient …
KG-Predict: A knowledge graph computational framework for drug repurposing
The emergence of large-scale phenotypic, genetic, and other multi-model biochemical data
has offered unprecedented opportunities for drug discovery including drug repurposing …
has offered unprecedented opportunities for drug discovery including drug repurposing …
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 …
the position in the list of deadliest diseases over the globe. In women, breast cancer is the …
In silico drug repurposing carvedilol and its metabolites against SARS-CoV-2 infection using molecular docking and molecular dynamic simulation approaches
The pandemic of coronavirus disease 2019 (COVID-19) caused by the infection of severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a significant impact on …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a significant impact on …
[HTML][HTML] Drug repurposing: An effective strategy to accelerate contemporary drug discovery
Because of the high risk, substantial cost and slow pace of new drug discovery and
development, drug repurposing (also called repositioning, redirecting, reprofiling) is …
development, drug repurposing (also called repositioning, redirecting, reprofiling) is …
Fragment-based approaches identified tecovirimat-competitive novel drug candidate for targeting the F13 protein of the monkeypox virus
Y Ali, H Imtiaz, MM Tahir, F Gul, UAK Saddozai… - Viruses, 2023 - mdpi.com
Monkeypox is a serious public health issue in tropical and subtropical areas. Antivirals that
target monkeypox proteins might lead to more effective and efficient therapy. The F13 …
target monkeypox proteins might lead to more effective and efficient therapy. The F13 …
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 …
information, which is critical in predictive toxicology related to drug discovery process. While …
Plas-20k: Extended dataset of protein-ligand affinities from md simulations for machine learning applications
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 …
prediction using advanced machine learning methods still remains a major challenge as the …
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 …
development of effective anti-cancer agents. Fortunately, with impressive advances in …