The evolving nature of biocatalysis in pharmaceutical research and development
Biocatalysis is a highly valued enabling technology for pharmaceutical research and
development as it can unlock synthetic routes to complex chiral motifs with unparalleled …
development as it can unlock synthetic routes to complex chiral motifs with unparalleled …
Artificial intelligence and machine learning for lead-to-candidate decision-making and beyond
D McNair - Annual review of pharmacology and toxicology, 2023 - annualreviews.org
The use of artificial intelligence (AI) and machine learning (ML) in pharmaceutical research
and development has to date focused on research: target identification; docking-, fragment …
and development has to date focused on research: target identification; docking-, fragment …
[HTML][HTML] First fully-automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa
G Turon, J Hlozek, JG Woodland, A Kumar… - Nature …, 2023 - nature.com
Streamlined data-driven drug discovery remains challenging, especially in resource-limited
settings. We present ZairaChem, an artificial intelligence (AI)-and machine learning (ML) …
settings. We present ZairaChem, an artificial intelligence (AI)-and machine learning (ML) …
Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes
Drug–drug interaction (DDI) often causes serious adverse reactions and thus results in
inestimable economic and social loss. Currently, comprehensive DDI evaluation has …
inestimable economic and social loss. Currently, comprehensive DDI evaluation has …
Development and validation of PAMPA-BBB QSAR model to predict brain penetration potential of novel drug candidates
Efficiently circumventing the blood-brain barrier (BBB) poses a major hurdle in the
development of drugs that target the central nervous system. Although there are several …
development of drugs that target the central nervous system. Although there are several …
Identification of potential antiviral inhibitors from hydroxychloroquine and 1, 2, 4, 5-tetraoxanes analogues and investigation of the mechanism of action in SARS-CoV …
This study aimed to identify potential inhibitors and investigate the mechanism of action on
SARS-CoV-2 ACE2 receptors using a molecular modeling study and theoretical …
SARS-CoV-2 ACE2 receptors using a molecular modeling study and theoretical …
Leveraging in vitro models for clinically relevant rare CYP2D6 variants in pharmacogenomics
S Stern, PL Hyland, M Pacanowski… - Drug Metabolism and …, 2024 - ASPET
Cytochrome P450 2D6 (CYP2D6) is responsible for the metabolism of up to 20% of small-
molecule drugs and therefore, may impact the safety and efficacy of medicines in broad …
molecule drugs and therefore, may impact the safety and efficacy of medicines in broad …
Allostery Illuminated: Harnessing AI and Machine Learning for Drug Discovery
MJ Blanco, MJ Buskes, RG Govindaraj… - ACS Medicinal …, 2024 - ACS Publications
In the past several years there has been rapid adoption of artificial intelligence (AI) and
machine learning (ML) tools for drug discovery. In this Microperspective, we comment on …
machine learning (ML) tools for drug discovery. In this Microperspective, we comment on …
Identification of selective CYP3A7 and CYP3A4 substrates and inhibitors using a high-throughput screening platform
M Kabir, EC Padilha, P Shah, R Huang… - Frontiers in …, 2022 - frontiersin.org
Cytochrome P450 (CYP) 3A7 is one of the major xenobiotic metabolizing enzymes in human
embryonic, fetal, and newborn liver. CYP3A7 expression has also been observed in a …
embryonic, fetal, and newborn liver. CYP3A7 expression has also been observed in a …
Advances in Artificial Intelligence in Drug Delivery and Development: A Comprehensive Review
Artificial intelligence (AI) has emerged as a powerful tool to revolutionize the healthcare
sector, including drug delivery and development. This review explores the current and future …
sector, including drug delivery and development. This review explores the current and future …