Artificial intelligence to deep learning: machine intelligence approach for drug discovery

R Gupta, D Srivastava, M Sahu, S Tiwari, RK Ambasta… - Molecular …, 2021‏ - Springer
Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Machine learning for synergistic network pharmacology: a comprehensive overview

F Noor, M Asif, UA Ashfaq, M Qasim… - Briefings in …, 2023‏ - academic.oup.com
Network pharmacology is an emerging area of systematic drug research that attempts to
understand drug actions and interactions with multiple targets. Network pharmacology has …

Concepts of artificial intelligence for computer-assisted drug discovery

X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019‏ - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

Synthetic azo-dye, Tartrazine induces neurodevelopmental toxicity via mitochondria-mediated apoptosis in zebrafish embryos

B Haridevamuthu, R Murugan, B Seenivasan… - Journal of Hazardous …, 2024‏ - Elsevier
Abstract Tartrazine (TZ), or E 102 or C Yellow, is a commonly used azo dye in the food and
dyeing industries. Its excessive usage beyond permissible levels threatens human health …

Computational approaches in preclinical studies on drug discovery and development

F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020‏ - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

An international database for pesticide risk assessments and management

KA Lewis, J Tzilivakis, DJ Warner… - Human and ecological …, 2016‏ - Taylor & Francis
Despite a changing world in terms of data sharing, availability, and transparency, there are
still major resource issues associated with collating datasets that will satisfy the …

[HTML][HTML] Advances in Artificial Intelligence (AI)-assisted approaches in drug screening

S Singh, H Gupta, P Sharma, S Sahi - Artificial Intelligence Chemistry, 2024‏ - Elsevier
Artificial intelligence (AI) is revolutionizing the current process of drug design and
development, addressing the challenges encountered in its various stages. By utilizing AI …

pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures

DEV Pires, TL Blundell, DB Ascher - Journal of medicinal …, 2015‏ - ACS Publications
Drug development has a high attrition rate, with poor pharmacokinetic and safety properties
a significant hurdle. Computational approaches may help minimize these risks. We have …

Predicting drug metabolism: experiment and/or computation?

J Kirchmair, AH Göller, D Lang, J Kunze… - Nature reviews Drug …, 2015‏ - nature.com
Drug metabolism can produce metabolites with physicochemical and pharmacological
properties that differ substantially from those of the parent drug, and consequently has …

Comparison of cramer classification between toxtree, the OECD QSAR Toolbox and expert judgment

S Bhatia, T Schultz, D Roberts, J Shen… - Regulatory Toxicology …, 2015‏ - Elsevier
Abstract The Threshold of Toxicological Concern (TTC) is a pragmatic approach in risk
assessment. In the absence of data, it sets up levels of human exposure that are considered …