In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery
LR de Souza Neto, JT Moreira-Filho, BJ Neves… - Frontiers in …, 2020 - frontiersin.org
Fragment-based drug (or lead) discovery (FBDD or FBLD) has developed in the last two
decades to become a successful key technology in the pharmaceutical industry for early …
decades to become a successful key technology in the pharmaceutical industry for early …
Critical assessment of AI in drug discovery
WP Walters, R Barzilay - Expert opinion on drug discovery, 2021 - Taylor & Francis
ABSTRACT Introduction: Artificial Intelligence (AI) has become a component of our everyday
lives, with applications ranging from recommendations on what to buy to the analysis of …
lives, with applications ranging from recommendations on what to buy to the analysis of …
Discovery of senolytics using machine learning
V Smer-Barreto, A Quintanilla, RJR Elliott… - Nature …, 2023 - nature.com
Cellular senescence is a stress response involved in ageing and diverse disease processes
including cancer, type-2 diabetes, osteoarthritis and viral infection. Despite growing interest …
including cancer, type-2 diabetes, osteoarthritis and viral infection. Despite growing interest …
LIT-PCBA: an unbiased data set for machine learning and virtual screening
VK Tran-Nguyen, C Jacquemard… - Journal of chemical …, 2020 - ACS Publications
Comparative evaluation of virtual screening methods requires a rigorous benchmarking
procedure on diverse, realistic, and unbiased data sets. Recent investigations from …
procedure on diverse, realistic, and unbiased data sets. Recent investigations from …
[HTML][HTML] Drug discovery and drug marketing with the critical roles of modern administration
J Chen, X Luo, H Qiu, V Mackey, L Sun… - American journal of …, 2018 - ncbi.nlm.nih.gov
Drug research and development is a long-term and complicated process with the
involvement of multidisciplinary, multi-sector cooperation and regulations of the Food and …
involvement of multidisciplinary, multi-sector cooperation and regulations of the Food and …
Towards the interpretability of machine learning predictions for medical applications targeting personalised therapies: A cancer case survey
Artificial Intelligence is providing astonishing results, with medicine being one of its favourite
playgrounds. Machine Learning and, in particular, Deep Neural Networks are behind this …
playgrounds. Machine Learning and, in particular, Deep Neural Networks are behind this …
Revolutionizing drug discovery; transformative role of machine learning
M Siddiq - BULLET: Jurnal Multidisiplin Ilmu, 2022 - journal.mediapublikasi.id
The use of machine learning in drug discovery is examined in this review article along with
any potential advantages, difficulties, and prospective future developments. The article …
any potential advantages, difficulties, and prospective future developments. The article …
Assessing multiple score functions in Rosetta for drug discovery
ST Smith, J Meiler - PLoS One, 2020 - journals.plos.org
Rosetta is a computational software suite containing algorithms for a wide variety of
macromolecular structure prediction and design tasks including small molecule protocols …
macromolecular structure prediction and design tasks including small molecule protocols …
Artificial intelligence-guided Approach for Efficient Virtual Screening of Hits Against Schistosoma Mansoni
JT Moreira-Filho, BJ Neves, RA Cajas… - Future Medicinal …, 2023 - Taylor & Francis
Background: The impact of schistosomiasis, which affects over 230 million people,
emphasizes the urgency of developing new antischistosomal drugs. Artificial intelligence is …
emphasizes the urgency of developing new antischistosomal drugs. Artificial intelligence is …
Improvement in the screening performance of potential aryl hydrocarbon receptor ligands by using supervised machine learning
K Zhu, C Shen, C Tang, Y Zhou, C He, Z Zuo - Chemosphere, 2021 - Elsevier
The aryl hydrocarbon receptor (AhR), which is a ligand-dependent transcription factor, plays
a crucial role in the regulation of xenobiotic metabolism. There are a large number of …
a crucial role in the regulation of xenobiotic metabolism. There are a large number of …