AIMC Topic: Models, Molecular

Clear Filters Showing 251 to 260 of 657 articles

Protein structure prediction using deep learning distance and hydrogen-bonding restraints in CASP14.

Proteins Aug 7, 2021
In this article, we report 3D structure prediction results by two of our best server groups ("Zhang-Server" and "QUARK") in CASP14. These two servers were built based on the D-I-TASSER and D-QUARK algorithms, which integrated four newly developed com...
Software Deep Learning Hydrogen Bonding Protein Folding Sequence Alignment Sequence Analysis, Protein Computational Biology Proteins Models, Molecular Protein Conformation
View on PubMed DOI

Improving protein tertiary structure prediction by deep learning and distance prediction in CASP14.

Proteins Jul 27, 2021
Substantial progresses in protein structure prediction have been made by utilizing deep-learning and residue-residue distance prediction since CASP13. Inspired by the advances, we improve our CASP14 MULTICOM protein structure prediction system by inc...
Models, Molecular Sequence Alignment Protein Structure, Tertiary Sequence Analysis, Protein Software Algorithms Deep Learning Proteins Humans
View on PubMed DOI

Logistic matrix factorisation and generative adversarial neural network-based method for predicting drug-target interactions.

Molecular diversity Jul 23, 2021
Identifying drug-target protein association pairs is a prerequisite and a crucial task in drug discovery and development. Numerous computational models, based on different assumptions and algorithms, have been proposed as an alternative to the labori...
Models, Molecular Algorithms Ligands Humans Databases, Factual Deep Learning Binding Sites Biomarkers Neural Networks, Computer Protein Binding Drug Discovery Models, Theoretical Drug Development
View on PubMed DOI

Highly accurate protein structure prediction for the human proteome.

Nature Jul 22, 2021
Protein structures can provide invaluable information, both for reasoning about biological processes and for enabling interventions such as structure-based drug development or targeted mutagenesis. After decades of effort, 17% of the total residues i...
Reproducibility of Results Deep Learning Computational Biology Proteome Humans Diacylglycerol O-Acyltransferase Membrane Proteins Protein Folding Models, Molecular Glucose-6-Phosphatase Datasets as Topic Protein Conformation
View on PubMed DOI

Learning the Fastest RNA Folding Path Based on Reinforcement Learning and Monte Carlo Tree Search.

Molecules (Basel, Switzerland) Jul 22, 2021
RNA molecules participate in many important biological processes, and they need to fold into well-defined secondary and tertiary structures to realize their functions. Like the well-known protein folding problem, there is also an RNA folding problem....
RNA Machine Learning Software RNA Folding Models, Molecular
View on PubMed DOI

Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents.

Molecular diversity Jul 19, 2021
Neurological disorders affect various aspects of life. Finding drugs for the central nervous system is a very challenging and complex task due to the involvement of the blood-brain barrier, P-glycoprotein, and the drug's high attrition rates. The ava...
Humans Artificial Intelligence Machine Learning Algorithms Databases, Factual Drug Design Drug Discovery Deep Learning Neurodegenerative Diseases Ligands Quantitative Structure-Activity Relationship Big Data Drug Development Drug Repositioning Models, Molecular
View on PubMed DOI

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...
25-Hydroxyvitamin D3 1-alpha-Hydroxylase Structure-Activity Relationship Metabolic Networks and Pathways Models, Molecular Drug Design Protein Binding Support Vector Machine Vitamin D Small Molecule Libraries Databases, Pharmaceutical Phosphotransferases Molecular Dynamics Simulation Amino Acid Sequence Enzyme Inhibitors Binding Sites Humans Neural Networks, Computer Machine Learning Algorithms Reproducibility of Results Animals Molecular Docking Simulation
View on PubMed DOI

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 ...
Sphingosine N-Acyltransferase Cryoelectron Microscopy Protein Folding Multiprotein Complexes Protein Subunits ADAM Proteins Crystallography, X-Ray Protein Conformation Computer Simulation Deep Learning Neural Networks, Computer Membrane Proteins Databases, Protein Proteins Receptors, G-Protein-Coupled Models, Molecular Amino Acid Sequence
View on PubMed DOI

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...
Neural Networks, Computer Protein Folding Sequence Alignment Databases, Protein Models, Molecular Reproducibility of Results Amino Acid Sequence Deep Learning Protein Conformation Computational Biology Proteins
View on PubMed DOI

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 Humans Artificial Intelligence Machine Learning Algorithms Drug Design Deep Learning
View on PubMed DOI
Popular Topics
Recent Journals