AIMC Topic: Drug Evaluation, Preclinical
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Development of non-bias phenotypic drug screening for cardiomyocyte hypertrophy by image segmentation using deep learning.
Biochemical and biophysical research communications
Oct 1, 2022
The number of patients with heart failure and related deaths is rapidly increasing worldwide, making it a major problem. Cardiac hypertrophy is a crucial preliminary step in heart failure, but its treatment has not yet been fully successful. In this ...
Deep-learning analysis of micropattern-based organoids enables high-throughput drug screening of Huntington's disease models.
Cell reports methods
Sep 19, 2022
Organoids are carrying the promise of modeling complex disease phenotypes and serving as a powerful basis for unbiased drug screens, potentially offering a more efficient drug-discovery route. However, unsolved technical bottlenecks of reproducibilit...
Artificial Intelligence Technologies for COVID-19 De Novo Drug Design.
International journal of molecular sciences
Mar 17, 2022
The recent covid crisis has provided important lessons for academia and industry regarding digital reorganization. Among the fascinating lessons from these times is the huge potential of data analytics and artificial intelligence. The crisis exponent...
Design of SARS-CoV-2 Mpro, PLpro dual-target inhibitors based on deep reinforcement learning and virtual screening.
Future medicinal chemistry
Feb 27, 2022
Since December 2019, SARS-CoV-2 has continued to spread rapidly around the world. The effective drugs may provide a long-term strategy to combat this virus. The main protease (Mpro) and papain-like protease (PLpro) are two important targets for the ...
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease.
PloS one
Feb 23, 2022
Inflammatory bowel diseases (IBDs), including ulcerative colitis and Crohn's disease, affect several million individuals worldwide. These diseases are heterogeneous at the clinical, immunological and genetic levels and result from complex host and en...
Prednisolone
Mesalamine
Colitis, Ulcerative
Anti-Inflammatory Agents, Non-Steroidal
Crohn Disease
Drug Evaluation, Preclinical
Pyrazoles
Phenylurea Compounds
Humans
Transcriptome
Naphthalenes
Machine Learning
Adult
Adolescent
Tumor Necrosis Factor-alpha
Male
Genomics
Precision Medicine
Signal Transduction
Middle Aged
Female
Aged
Young Adult
Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1.
Molecules (Basel, Switzerland)
Dec 10, 2021
A machine learning approach has been applied to virtual screening for lysine specific demethylase 1 (LSD1) inhibitors. LSD1 is an important anti-cancer target. Machine learning models to predict activity were constructed using Morgan molecular finger...
IFPTML Mapping of Drug Graphs with Protein and Chromosome Structural Networks vs. Pre-Clinical Assay Information for Discovery of Antimalarial Compounds.
International journal of molecular sciences
Dec 2, 2021
The parasite species of genus causes Malaria, which remains a major global health problem due to parasite resistance to available Antimalarial drugs and increasing treatment costs. Consequently, computational prediction of new Antimalarial compounds...
Virtual screening of dipeptidyl peptidase-4 inhibitors using quantitative structure-activity relationship-based artificial intelligence and molecular docking of hit compounds.
Computational biology and chemistry
Oct 30, 2021
Dipeptidyl peptidase-4 (DPP-4) inhibitors are becoming an essential drug in the treatment of type 2 diabetes mellitus; however, some classes of these drugs exert side effects, including joint pain and pancreatitis. Studies suggest that these side eff...
Machine Learning Assisted Approach for Finding Novel High Activity Agonists of Human Ectopic Olfactory Receptors.
International journal of molecular sciences
Oct 26, 2021
Olfactory receptors (ORs) constitute the largest superfamily of G protein-coupled receptors (GPCRs). ORs are involved in sensing odorants as well as in other ectopic roles in non-nasal tissues. Matching of an enormous number of the olfactory stimulat...
Design of Biopharmaceutical Formulations Accelerated by Machine Learning.
Molecular pharmaceutics
Sep 14, 2021
In addition to activity, successful biological drugs must exhibit a series of suitable developability properties, which depend on both protein sequence and buffer composition. In the context of this high-dimensional optimization problem, advanced alg...
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