AIMC Topic: Enzyme Inhibitors

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Deep learning enables rapid identification of potent DDR1 kinase inhibitors.

Nature biotechnology Sep 2, 2019
We have developed a deep generative model, generative tensorial reinforcement learning (GENTRL), for de novo small-molecule design. GENTRL optimizes synthetic feasibility, novelty, and biological activity. We used GENTRL to discover potent inhibitors...
Animals Deep Learning Mice Rats Humans Microsomes, Liver Enzyme Inhibitors Protein Conformation Discoidin Domain Receptor 1 Models, Molecular Molecular Structure Dogs Drug Evaluation, Preclinical
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Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors.

Journal of chemical information and modeling Jul 19, 2019
Molecular dynamics simulations provide valuable insights into the behavior of molecular systems. Extending the recent trend of using machine learning techniques to predict physicochemical properties from molecular dynamics data, we propose to conside...
Molecular Dynamics Simulation Enzyme Inhibitors Tankyrases Deep Learning Time Factors Computational Biology
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SAR study on inhibitors of GIIA secreted phospholipase A using machine learning methods.

Chemical biology & drug design Feb 4, 2019
GIIA secreted phospholipase A (GIIA sPLA ) is a potent target for drug discovery. To distinguish the activity level of the inhibitors of GIIA sPLA , we built 24 classification models by three machine learning algorithms including support vector machi...
Cluster Analysis Structure-Activity Relationship Principal Component Analysis Enzyme Inhibitors Group II Phospholipases A2 Humans Machine Learning
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Application of molecular docking and PSO-SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues.

SAR and QSAR in environmental research Nov 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
Machine Learning Algorithms Molecular Structure Antimalarials Enzyme Inhibitors Quantitative Structure-Activity Relationship Reproducibility of Results Molecular Docking Simulation Protein Binding Plasmodium falciparum Proguanil Tetrahydrofolate Dehydrogenase Stereoisomerism Folic Acid Antagonists Substrate Specificity Triazines
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Integration of virtual screening and susceptibility test to discover active-site subpocket-specific biogenic inhibitors of Helicobacter pylori shikimate dehydrogenase.

International microbiology : the official journal of the Spanish Society for Microbiology Aug 24, 2018
Shikimate dehydrogenase (HpSDH) (EC 1.1.1.25) is a key enzyme in the shikimate pathway of Helicobacter pylori (H. pylori), which catalyzes the NADPH-dependent reversible reduction of 3-dehydroshikimate to shikimate. Targeting HpSDH has been recognize...
Catalytic Domain Computational Biology Alcohol Oxidoreductases Anti-Bacterial Agents Helicobacter pylori Crystallography, X-Ray Molecular Docking Simulation Drug Evaluation, Preclinical Protein Conformation Microbial Sensitivity Tests Enzyme Inhibitors
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Amino acid conjugated antimicrobial drugs: Synthesis, lipophilicity- activity relationship, antibacterial and urease inhibition activity.

European journal of medicinal chemistry Dec 29, 2017
Present work describes the in vitro antibacterial evaluation of some new amino acid conjugated antimicrobial drugs. Structural modification was attempted on the three existing antimicrobial pharmaceuticals namely trimethoprim, metronidazole, isoniazi...
Urease Metronidazole Dose-Response Relationship, Drug Trimethoprim Hydrophobic and Hydrophilic Interactions Anti-Bacterial Agents Structure-Activity Relationship Pseudomonas aeruginosa Molecular Structure Enzyme Inhibitors Microbial Sensitivity Tests Salmonella typhi Amino Acids Bacillus Escherichia coli Isoniazid Staphylococcus aureus
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From word models to executable models of signaling networks using automated assembly.

Molecular systems biology Nov 24, 2017
Word models (natural language descriptions of molecular mechanisms) are a common currency in spoken and written communication in biomedicine but are of limited use in predicting the behavior of complex biological networks. We present an approach to b...
Proto-Oncogene Proteins B-raf Vemurafenib Enzyme Inhibitors Drug Resistance, Neoplasm Tumor Suppressor Protein p53 Proto-Oncogene Proteins p21(ras) Cell Line, Tumor Gene Expression Regulation, Neoplastic Models, Genetic Signal Transduction Natural Language Processing DNA Damage Sulfonamides Indoles Language Melanoma Skin Neoplasms Humans Antineoplastic Agents Neural Networks, Computer Computer Simulation
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Commercial glucometer as signal transducer for simple evaluation of DNA methyltransferase activity and inhibitors screening.

Analytica chimica acta Nov 23, 2017
DNA methyltransferase (MTase) plays an important role in many biological processes and has been recognized as a predictive cancer biomarker far before other signs of malignancy and a therapeutic target in cancer treatment. Thus simple and sensitive d...
Humans Antineoplastic Agents Biosensing Techniques DNA-Cytosine Methylases Drug Evaluation, Preclinical Blood Glucose Self-Monitoring Enzyme Inhibitors Signal Transduction Enzyme Assays DNA Methylation Limit of Detection Equipment Design
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Integrating DNA structure switch with branched hairpins for the detection of uracil-DNA glycosylase activity and inhibitor screening.

Talanta Nov 22, 2017
The detection of uracil-DNA glycosylase (UDG) activity is pivotal for its biochemical studies and the development of drugs for UDG-related diseases. Here, we explored an integrated DNA structure switch for high sensitive detection of UDG activity. Th...
Benzothiazoles Uracil-DNA Glycosidase G-Quadruplexes Base Pairing Inverted Repeat Sequences HeLa Cells High-Throughput Screening Assays Thiazoles Enzyme Inhibitors Humans Limit of Detection Spectrometry, Fluorescence MCF-7 Cells Fluorescent Dyes DNA Oligonucleotides
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Self-primer and self-template recycle rolling circle amplification strategy for sensitive detection of uracil-DNA glycosylase activity.

Analytica chimica acta Nov 22, 2017
Sensitive and accurate detection of uracil-DNA glycosylase (UDG) activity is available for evaluating and validating their function in uracil base-excision repair (UBER) pathway and clinical diagnosis. Here, a sensitive and accurate method for UDG ac...
Uracil-DNA Glycosidase Humans Biosensing Techniques Nucleic Acid Amplification Techniques Limit of Detection HeLa Cells Enzyme Inhibitors Enzyme Assays
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