AIMC Topic: Small Molecule Libraries

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Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors.

International journal of molecular sciences Jul 19, 2021
In the last year, the COVID-19 pandemic has highly affected the lifestyle of the world population, encouraging the scientific community towards a great effort on studying the infection molecular mechanisms. Several vaccine formulations are nowadays a...
Humans Pandemics COVID-19 Viral Nonstructural Proteins Small Molecule Libraries Databases, Pharmaceutical Coronavirus Protease Inhibitors Viral Proteases Molecular Dynamics Simulation Drug Evaluation, Preclinical Supervised Machine Learning SARS-CoV-2 COVID-19 Drug Treatment Molecular Docking Simulation Antiviral Agents Support Vector Machine
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Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach.

Molecular diversity Jul 16, 2021
CYP27B1, a cytochrome P450-containing hydroxylase enzyme, converts vitamin D precursor calcidiol (25-hydroxycholecalciferol) to its active form calcitriol (1α,25(OH)D). Tyrosine kinase inhibitor such as imatinib is reported to interfere with the acti...
Neural Networks, Computer Machine Learning Algorithms Humans Metabolic Networks and Pathways Enzyme Inhibitors Models, Molecular Protein Binding Binding Sites Small Molecule Libraries Molecular Dynamics Simulation Amino Acid Sequence Reproducibility of Results Databases, Pharmaceutical Support Vector Machine Animals Vitamin D Phosphotransferases Molecular Docking Simulation 25-Hydroxyvitamin D3 1-alpha-Hydroxylase Drug Design Structure-Activity Relationship
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Active Learning and the Potential of Neural Networks Accelerate Molecular Screening for the Design of a New Molecule Effective against SARS-CoV-2.

BioMed research international May 25, 2021
A global pandemic has emerged following the appearance of the new severe acute respiratory virus whose official name is the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), strongly affecting the health sector as well as the world econom...
Kinetics COVID-19 Drug Treatment Catalytic Domain Substrate Specificity Small Molecule Libraries Antiviral Agents Protein Structure, Secondary Humans Thermodynamics Protein Binding Protein Interaction Domains and Motifs Neural Networks, Computer Coronavirus 3C Proteases Protease Inhibitors Biological Products SARS-CoV-2 Gene Expression Molecular Docking Simulation Drug Design
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Machine learning-assisted high-content analysis of pluripotent stem cell-derived embryos in vitro.

Stem cell reports Apr 22, 2021
Stem cell-based embryo models by cultured pluripotent and extra-embryonic lineage stem cells are novel platforms to model early postimplantation development. We showed that induced pluripotent stem cells (iPSCs) could form ITS (iPSCs and trophectoder...
Trophoblasts Gene Expression Regulation, Developmental Induced Pluripotent Stem Cells Morphogenesis Endoderm Cell Polarity Ectoderm Embryo Implantation Embryo, Mammalian Bone Morphogenetic Protein 4 Small Molecule Libraries Cytokines Animals Transcriptome Mice Machine Learning
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Identification of novel inhibitors of Keap1/Nrf2 by a promising method combining protein-protein interaction-oriented library and machine learning.

Scientific reports Apr 1, 2021
Protein-protein interactions (PPIs) are prospective but challenging targets for drug discovery, because screening using traditional small-molecule libraries often fails to identify hits. Recently, we developed a PPI-oriented library comprising 12,593...
Structure-Activity Relationship Molecular Structure Molecular Dynamics Simulation Ligands Molecular Docking Simulation Drug Discovery Protein Interaction Maps Protein Binding Protein Interaction Mapping Kelch-Like ECH-Associated Protein 1 Molecular Conformation NF-E2-Related Factor 2 Binding Sites Small Molecule Libraries Humans Machine Learning
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Identification of SARS-CoV-2 viral entry inhibitors using machine learning and cell-based pseudotyped particle assay.

Bioorganic & medicinal chemistry Mar 26, 2021
In response to the pandemic caused by SARS-CoV-2, we constructed a hybrid support vector machine (SVM) classification model using a set of publicly posted SARS-CoV-2 pseudotyped particle (PP) entry assay repurposing screen data to identify novel pote...
Antiviral Agents Humans Support Vector Machine Drug Repositioning Small Molecule Libraries SARS-CoV-2 Area Under Curve Microbial Sensitivity Tests Virus Internalization ROC Curve HEK293 Cells Databases, Chemical
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Machine learning classifiers aid virtual screening for efficient design of mini-protein therapeutics.

Bioorganic & medicinal chemistry letters Feb 18, 2021
De novo design of mini-proteins (4-12 kDa) has recently been shown to produce new candidates for protein therapeutics. They are temperature stable molecules that bind to the drug target with high affinity for inhibiting its interactions. The developm...
Small Molecule Libraries Machine Learning Proteins Ligands
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Network-based screen in iPSC-derived cells reveals therapeutic candidate for heart valve disease.

Science (New York, N.Y.) Dec 10, 2020
Mapping the gene-regulatory networks dysregulated in human disease would allow the design of network-correcting therapies that treat the core disease mechanism. However, small molecules are traditionally screened for their effects on one to several o...
Calcinosis Induced Pluripotent Stem Cells Aortic Valve Stenosis Humans Receptor, Notch1 Thiazoles Aortic Valve Gene Regulatory Networks Animals Machine Learning Haploinsufficiency Gene Expression Regulation Drug Evaluation, Preclinical Mice Drug Discovery Algorithms Nitriles Aortic Valve Disease Disease Models, Animal RNA-Seq Small Molecule Libraries Mice, Inbred C57BL
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Activity Prediction of Small Molecule Inhibitors for Antirheumatoid Arthritis Targets Based on Artificial Intelligence.

ACS combinatorial science Nov 4, 2020
Rheumatoid arthritis (RA) is a chronic autoimmune disease, which is compared to "immortal cancer" in industry. Currently, SYK, BTK, and JAK are the three major targets of protein tyrosine kinase for this disease. According to existing research, marke...
Arthritis, Rheumatoid Humans Molecular Structure Artificial Intelligence Small Molecule Libraries
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Deep learning approaches in predicting ADMET properties.

Future medicinal chemistry Oct 30, 2020
Chemistry, Pharmaceutical Humans Small Molecule Libraries Deep Learning Structure-Activity Relationship Pharmaceutical Preparations
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