Enzyme Inhibitors

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 30810934

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...

Alcohol Oxidoreductases Anti-Bacterial Agents Catalytic Domain Computational Biology Crystallography, X-Ray Drug Evaluation, Preclinical Enzyme Inhibitors Helicobacter pylori Microbial Sensitivity Tests Molecular Docking Simulation Protein Conformation

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SAR study on inhibitors of GIIA secreted phospholipase A using machine learning methods.

Chemical biology & drug design 30582300

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 Enzyme Inhibitors Group II Phospholipases A2 Humans Machine Learning Principal Component Analysis Structure-Activity Relationship

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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 31276400

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...

Computational Biology Deep Learning Enzyme Inhibitors Molecular Dynamics Simulation Tankyrases Time Factors

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Deep learning enables rapid identification of potent DDR1 kinase inhibitors.

Nature biotechnology 31477924

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 Discoidin Domain Receptor 1 Dogs Drug Evaluation, Preclinical Enzyme Inhibitors Humans Mice Microsomes, Liver Models, Molecular Molecular Structure Protein Conformation Rats

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Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4.

Journal of computer-aided molecular design 31916049

Drug Design Data Resource (D3R) Grand Challenge 4 (GC4) offered a unique opportunity for designing and testing novel methodology for accurate docking and affinity prediction of ligands in an open and blinded manner. We participated in the beta-secret...

Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Binding Sites Drug Design Enzyme Inhibitors Humans Ligands Macrocyclic Compounds Molecular Docking Simulation Neural Networks, Computer Protein Binding

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Endocannabinoid degradation inhibitors ameliorate neuronal and synaptic alterations following traumatic brain injury.

Journal of neurophysiology 31913777

Our previous work showed that lateral fluid percussion injury to the sensorimotor cortex (SMC) of anesthetized rats increased neuronal synaptic hyperexcitability in layer 5 (L5) neurons in ex vivo brain slices 10 days postinjury. Furthermore, endocan...

Amidohydrolases Animals Benzamides Benzodioxoles Brain Injuries, Traumatic Carbamates Electrophysiological Phenomena Endocannabinoids Enzyme Inhibitors Excitatory Postsynaptic Potentials Machine Learning Male Monoacylglycerol Lipases Piperazines Piperidines Pyramidal Cells Rats Rats, Wistar Sensorimotor Cortex Succinimides

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Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation.

Journal of chemical information and modeling 32233478

drug design actively seeks to use sets of chemical rules for the fast and efficient identification of structurally new chemotypes with the desired set of biological properties. Fragment-based design tools have been successfully applied in the disco...

Computer Simulation Drug Design Enzyme Inhibitors Humans Machine Learning Models, Molecular Molecular Conformation

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Discovery of Novel Inhibitors of a Critical Brain Enzyme Using a Homology Model and a Deep Convolutional Neural Network.

Journal of medicinal chemistry 32787146

Rare neglected diseases may be neglected but are hardly rare, affecting hundreds of millions of people around the world. Here, we present a hit identification approach using AtomNet, the world's first deep convolutional neural network for structure-b...

Acetyltransferases Deep Learning Drug Discovery Enzyme Inhibitors Humans Molecular Structure Streptomyces

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Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization.

Journal of chemical information and modeling 32845150

Artificial intelligence and multiobjective optimization represent promising solutions to bridge chemical and biological landscapes by addressing the automated design of compounds as a result of a humanlike creative process. In the present study, we ...

Acetylcholinesterase Antiviral Agents Artificial Intelligence Betacoronavirus Cholinesterase Inhibitors Coronavirus 3C Proteases Coronavirus Infections COVID-19 Cysteine Endopeptidases Drug Design Enzyme Inhibitors Humans Influenza A virus Molecular Docking Simulation Neural Networks, Computer Neuraminidase Pandemics Pneumonia, Viral SARS-CoV-2 Small Molecule Libraries Viral Nonstructural Proteins

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Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity.

Food & function 33470259

Gout is a common inflammatory arthritis associated with various comorbidities, such as cardiovascular disease and metabolic syndrome. Xanthine oxidase inhibitors (XOIs) have emerged as effective substances to control gout. Much attention has been giv...

Databases, Chemical Drug Discovery Enzyme Inhibitors Gout Suppressants Hydrophobic and Hydrophilic Interactions Machine Learning Molecular Docking Simulation Xanthine Oxidase

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Explore the latest research on artificial intelligence and machine learning in medicine.

Integration of virtual screening and susceptibility test to discover active-site subpocket-specific biogenic inhibitors of Helicobacter pylori shikimate dehydrogenase.

SAR study on inhibitors of GIIA secreted phospholipase A using machine learning methods.

Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors.

Deep learning enables rapid identification of potent DDR1 kinase inhibitors.

Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4.

Endocannabinoid degradation inhibitors ameliorate neuronal and synaptic alterations following traumatic brain injury.

Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation.

Discovery of Novel Inhibitors of a Critical Brain Enzyme Using a Homology Model and a Deep Convolutional Neural Network.

Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization.

Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity.

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