AIMC Topic: Structure-Activity Relationship
Clear Filters Showing 91 to 100 of 240 articles
SAR and QSAR research on tyrosinase inhibitors using machine learning methods.
SAR and QSAR in environmental research
Feb 1, 2021
Tyrosinase is a key rate-limiting enzyme in the process of melanin synthesis, which is closely related to human pigmentation disorders. Tyrosinase inhibitors can down-regulate tyrosinase to effectively reduce melanin synthesis. In this work, we condu...
Repurposing potential of FDA-approved and investigational drugs for COVID-19 targeting SARS-CoV-2 spike and main protease and validation by machine learning algorithm.
Chemical biology & drug design
Dec 22, 2020
The present study aimed to assess the repurposing potential of existing antiviral drug candidates (FDA-approved and investigational) against SARS-CoV-2 target proteins that facilitates viral entry and replication into the host body. To evaluate molec...
Towards compound identification of synthetic opioids in nontargeted screening using machine learning techniques.
Drug testing and analysis
Dec 9, 2020
The constant evolution of the illicit drug market makes the identification of unknown compounds problematic. Obtaining certified reference materials for a broad array of new analogues can be difficult and cost prohibitive. Machine learning provides a...
ENNAACT is a novel tool which employs neural networks for anticancer activity classification for therapeutic peptides.
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Nov 27, 2020
The prevalence of cancer as a threat to human life, responsible for 9.6 million deaths worldwide in 2018, motivates the search for new anticancer agents. While many options are currently available for treatment, these are often expensive and impact t...
Accelerating the identification of subtype selective inhibitors via Three-Dimensional Biologically Relevant Spectrum (BRS-3D): The monoamine oxidase subtypes as a case study.
Bioorganic chemistry
Nov 24, 2020
Subtype-selective drugs are of great therapeutic importance as they are expected to be more effective and with less side-effects. However, discovery of subtype selective inhibitors was hampered by the high similarity of the binding sites within subfa...
DeepSIBA: chemical structure-based inference of biological alterations using deep learning.
Molecular omics
Nov 14, 2020
Predicting whether a chemical structure leads to a desired or adverse biological effect can have a significant impact for in silico drug discovery. In this study, we developed a deep learning model where compound structures are represented as graphs ...
H-RACS: a handy tool to rank anti-cancer synergistic drugs.
Aging
Nov 10, 2020
Though promising, identifying synergistic combinations from a large pool of candidate drugs remains challenging for cancer treatment. Due to unclear mechanism and limited confirmed cases, only a few computational algorithms are able to predict drug s...
Systematic Data Analysis and Diagnostic Machine Learning Reveal Differences between Compounds with Single- and Multitarget Activity.
Molecular pharmaceutics
Nov 5, 2020
Small molecules with multitarget activity are capable of triggering polypharmacological effects and are of high interest in drug discovery. Compared to single-target compounds, promiscuity also affects drug distribution and pharmacodynamics and alter...
Deep learning approaches in predicting ADMET properties.
Future medicinal chemistry
Oct 30, 2020
Activity prediction of aminoquinoline drugs based on deep learning.
Biotechnology and applied biochemistry
Oct 11, 2020
The results of the traditional prediction method for the activity of aminoquinoline drugs are inaccurate, so the prediction method for the activity of aminoquinoline drugs based on the deep learning is designed. The molecular holographic distance vec...
Stay Ahead of Medical AI
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.
Subscribe NowPopular Topics
- Machine Learning 31964
- Neural Networks, Computer 30201
- Algorithms 27375
- Deep Learning 26880
- Artificial Intelligence 24817
- Robotics 13382
- Image Processing, Computer-Assisted 9730
- Retrospective Studies 9328
- Magnetic Resonance Imaging 6341
- Reproducibility of Results 5670
- Tomography, X-Ray Computed 4863
- Support Vector Machine 4762
- Computational Biology 4328
- Brain 4125
- Computer Simulation 3932
Recent Journals
- Scientific reports 6689
- Sensors (Basel, Switzerland) 4794
- PloS one 4186
- Neural networks : the official journal of the International Neural Network Society 3026
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1915
- Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference 1686
- Studies in health technology and informatics 1378
- IEEE journal of biomedical and health informatics 1167
- Journal of chemical information and modeling 1059
- Nature communications 1029
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 872
- Journal of medical Internet research 853
- Briefings in bioinformatics 853