AIMC Topic: Models, Molecular

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Accurate prediction of protein structures and interactions using a three-track neural network.

Science (New York, N.Y.) Jul 15, 2021
DeepMind presented notably accurate predictions at the recent 14th Critical Assessment of Structure Prediction (CASP14) conference. We explored network architectures that incorporate related ideas and obtained the best performance with a three-track ...
Crystallography, X-Ray Protein Conformation Cryoelectron Microscopy Protein Subunits Sphingosine N-Acyltransferase Protein Folding Multiprotein Complexes Receptors, G-Protein-Coupled Models, Molecular Amino Acid Sequence ADAM Proteins Membrane Proteins Proteins Databases, Protein Computer Simulation Neural Networks, Computer Deep Learning
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Highly accurate protein structure prediction with AlphaFold.

Nature Jul 15, 2021
Proteins are essential to life, and understanding their structure can facilitate a mechanistic understanding of their function. Through an enormous experimental effort, the structures of around 100,000 unique proteins have been determined, but this r...
Computational Biology Proteins Databases, Protein Models, Molecular Neural Networks, Computer Reproducibility of Results Deep Learning Sequence Alignment Amino Acid Sequence Protein Conformation Protein Folding
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AI in drug development: a multidisciplinary perspective.

Molecular diversity Jul 12, 2021
The introduction of a new drug to the commercial market follows a complex and long process that typically spans over several years and entails large monetary costs due to a high attrition rate. Because of this, there is an urgent need to improve this...
Bayes Theorem Cheminformatics Drug Development Structure-Activity Relationship Models, Molecular Molecular Structure Algorithms Drug Design Deep Learning Humans Artificial Intelligence Machine Learning
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Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network.

The journal of physical chemistry letters Jul 7, 2021
We report structural and dynamical properties of liquid water described by the random phase approximation (RPA) correlation together with the exact exchange energy (EXX) within density functional theory. By utilizing thermostated ring polymer molecul...
Molecular Conformation Neural Networks, Computer Models, Molecular Quantum Theory Temperature Water
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In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods.

Molecular diversity Jul 1, 2021
Chemical-induced hematotoxicity is an important concern in the drug discovery, since it can often be fatal when it happens. It is quite useful for us to give special attention to chemicals which can cause hematotoxicity. In the present study, we focu...
Algorithms Reproducibility of Results Drug Discovery Deep Learning Humans Machine Learning ROC Curve Models, Molecular Drug-Related Side Effects and Adverse Reactions Quantitative Structure-Activity Relationship Cheminformatics Databases, Chemical Blood Cells
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A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.

Molecular diversity Jun 23, 2021
Nowadays, more and more attention has been attracted to develop selective PI3Kγ inhibitors, but the unique structural features of PI3Kγ protein make it a very big challenge. In the present study, a virtual screening strategy based on machine learning...
Class Ib Phosphatidylinositol 3-Kinase Machine Learning Molecular Docking Simulation Binding Sites Drug Discovery Phosphoinositide-3 Kinase Inhibitors ROC Curve Databases, Pharmaceutical Molecular Structure Molecular Dynamics Simulation Protein Binding Ligands Structure-Activity Relationship Molecular Conformation Models, Molecular
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Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model.

Molecular diversity Jun 23, 2021
DGAT1 plays a crucial controlling role in triglyceride biosynthetic pathways, which makes it an attractive therapeutic target for obesity. Thus, development of DGAT1 inhibitors with novel chemical scaffolds is desired and important in the drug discov...
Reproducibility of Results Molecular Docking Simulation Drug Discovery Molecular Structure Molecular Dynamics Simulation ROC Curve Models, Molecular Humans Machine Learning Algorithms Diacylglycerol O-Acyltransferase Cheminformatics Enzyme Inhibitors Databases, Chemical Quantitative Structure-Activity Relationship
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MULTICOM2 open-source protein structure prediction system powered by deep learning and distance prediction.

Scientific reports Jun 23, 2021
Protein structure prediction is an important problem in bioinformatics and has been studied for decades. However, there are still few open-source comprehensive protein structure prediction packages publicly available in the field. In this paper, we p...
Amino Acid Sequence Sequence Alignment Protein Structure, Tertiary Structure-Activity Relationship Models, Molecular Software Deep Learning
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Learning the Exciton Properties of Azo-dyes.

The journal of physical chemistry letters Jun 22, 2021
The determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine lear...
Quantum Theory Coloring Agents Azo Compounds Machine Learning Models, Molecular Molecular Conformation
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Folding non-homologous proteins by coupling deep-learning contact maps with I-TASSER assembly simulations.

Cell reports methods Jun 21, 2021
Structure prediction for proteins lacking homologous templates in the Protein Data Bank (PDB) remains a significant unsolved problem. We developed a protocol, C-I-TASSER, to integrate interresidue contact maps from deep neural-network learning with t...
Proteins SARS-CoV-2 Models, Molecular Deep Learning Protein Conformation Computational Biology Humans COVID-19 Algorithms
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