AIMC Topic: Myeloid Cell Leukemia Sequence 1 Protein
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Application of molecular dynamics-based pharmacophore and machine learning approaches to identify novel Mcl1 inhibitors through drug repurposing and mechanics research.
Physical chemistry chemical physics : PCCP
Jun 6, 2024
Myeloid cell leukemia 1 (Mcl1), a critical protein that regulates apoptosis, has been considered as a promising target for antitumor drugs. The conventional pharmacophore screening approach has limitations in conformation sampling and data mining. He...
Machine Learning Deciphered Molecular Mechanistics with Accurate Kinetic and Thermodynamic Prediction.
Journal of chemical theory and computation
Feb 23, 2024
Time-lagged independent component analysis (tICA) and the Markov state model (MSM) have been extensively employed for extracting conformational dynamics and kinetic community networks from unbiased trajectory ensembles. However, these techniques may ...
Adenosine Triphosphate Protects from Elevated Extracellular Calcium-Induced Damage in Human Proximal Kidney Cells: Using Deep Learning to Predict Cytotoxicity.
Cellular physiology and biochemistry : international journal of experimental cellular physiology, biochemistry, and pharmacology
Sep 21, 2022
BACKGROUND/AIMS: In kidney, extracellular [Ca] can modulate intracellular [Ca] to control key cellular processes. Hence, extracellular [Ca] is normally maintained within narrow range. We tested effect of extracellular ATP on viability of human proxim...
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