AIMC Journal:
International journal of molecular sciences

Showing 271 to 280 of 423 articles

Ligand-Based Virtual Screening Based on the Graph Edit Distance.

International journal of molecular sciences Nov 25, 2021
Chemical compounds can be represented as attributed graphs. An attributed graph is a mathematical model of an object composed of two types of representations: nodes and edges. Nodes are individual components, and edges are relations between these com...
Artificial Intelligence Algorithms Computer Graphics User-Computer Interface Models, Theoretical Ligands
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A Deep Learning Approach with Data Augmentation to Predict Novel Spider Neurotoxic Peptides.

International journal of molecular sciences Nov 13, 2021
As major components of spider venoms, neurotoxic peptides exhibit structural diversity, target specificity, and have great pharmaceutical potential. Deep learning may be an alternative to the laborious and time-consuming methods for identifying these...
Animals Peptides Deep Learning Spider Venoms Databases, Protein Spiders Neurotoxins
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MemDis: Predicting Disordered Regions in Transmembrane Proteins.

International journal of molecular sciences Nov 12, 2021
Transmembrane proteins (TMPs) play important roles in cells, ranging from transport processes and cell adhesion to communication. Many of these functions are mediated by intrinsically disordered regions (IDRs), flexible protein segments without a wel...
Computational Biology Intrinsically Disordered Proteins Membrane Proteins Databases, Protein Protein Conformation Amino Acid Sequence Models, Molecular Neural Networks, Computer Data Mining Internet Reproducibility of Results
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Multi-Run Concrete Autoencoder to Identify Prognostic lncRNAs for 12 Cancers.

International journal of molecular sciences Nov 3, 2021
BACKGROUND: Long non-coding RNA plays a vital role in changing the expression profiles of various target genes that lead to cancer development. Thus, identifying prognostic lncRNAs related to different cancers might help in developing cancer therapy.
Neural Networks, Computer Algorithms Precision Medicine Humans Neoplasms Deep Learning Prognosis Gene Expression Regulation, Neoplastic Survival Rate RNA, Long Noncoding Biomarkers, Tumor
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Protein Design with Deep Learning.

International journal of molecular sciences Oct 29, 2021
Computational Protein Design (CPD) has produced impressive results for engineering new proteins, resulting in a wide variety of applications. In the past few years, various efforts have aimed at replacing or improving existing design methods using De...
Protein Domains Deep Learning Protein Engineering Computational Biology Proteins
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Machine Learning Assisted Approach for Finding Novel High Activity Agonists of Human Ectopic Olfactory Receptors.

International journal of molecular sciences Oct 26, 2021
Olfactory receptors (ORs) constitute the largest superfamily of G protein-coupled receptors (GPCRs). ORs are involved in sensing odorants as well as in other ectopic roles in non-nasal tissues. Matching of an enormous number of the olfactory stimulat...
Bayes Theorem Drug Evaluation, Preclinical Machine Learning Ligands Humans In Vitro Techniques Molecular Docking Simulation Female HEK293 Cells User-Computer Interface Male Drug Design Receptors, Odorant Support Vector Machine Drug Discovery
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Classification and Functional Analysis between Cancer and Normal Tissues Using Explainable Pathway Deep Learning through RNA-Sequencing Gene Expression.

International journal of molecular sciences Oct 26, 2021
Deep learning has proven advantageous in solving cancer diagnostic or classification problems. However, it cannot explain the rationale behind human decisions. Biological pathway databases provide well-studied relationships between genes and their pa...
Databases, Nucleic Acid RNA-Seq Gene Regulatory Networks Gene Expression Regulation, Neoplastic Neural Networks, Computer Humans Diagnosis, Computer-Assisted Neoplasms Deep Learning
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Prediction of Anti-Glioblastoma Drug-Decorated Nanoparticle Delivery Systems Using Molecular Descriptors and Machine Learning.

International journal of molecular sciences Oct 26, 2021
The theoretical prediction of drug-decorated nanoparticles (DDNPs) has become a very important task in medical applications. For the current paper, Perturbation Theory Machine Learning (PTML) models were built to predict the probability of different ...
Drug Delivery Systems Brain Neoplasms Drug Design Nanoparticles Drug Carriers Antineoplastic Agents User-Computer Interface Databases, Pharmaceutical Humans Machine Learning Drug Screening Assays, Antitumor Glioblastoma Databases, Chemical
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Blood-Based Immune Profiling Combined with Machine Learning Discriminates Psoriatic Arthritis from Psoriasis Patients.

International journal of molecular sciences Oct 12, 2021
Psoriasis (Pso) is a chronic inflammatory skin disease, and up to 30% of Pso patients develop psoriatic arthritis (PsA), which can lead to irreversible joint damage. Early detection of PsA in Pso patients is crucial for timely treatment but difficult...
T-Lymphocyte Subsets B-Lymphocyte Subsets Receptors, Chemokine Psoriasis Area Under Curve Diagnosis, Differential Discriminant Analysis Arthritis, Psoriatic T-Lymphocytes, Regulatory Phenotype Female Aged ROC Curve Monocytes Humans Adult Machine Learning Middle Aged
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Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood-Brain Barrier Passage.

International journal of molecular sciences Oct 12, 2021
A successful passage of the blood-brain barrier (BBB) is an essential prerequisite for the drug molecules designed to act on the central nervous system. The logarithm of blood-brain partitioning (LogBB) has served as an effective index of molecular B...
Quantitative Structure-Activity Relationship Pharmaceutical Preparations Biological Transport Quantum Theory Neural Networks, Computer Blood-Brain Barrier Models, Molecular
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