AIMC Topic: Molecular Structure
Clear Filters Showing 201 to 210 of 323 articles
Recognition Tunneling of Canonical and Modified RNA Nucleotides for Their Identification with the Aid of Machine Learning.
ACS nano
Jun 28, 2018
In the present study, we demonstrate a tunneling nanogap technique to identify individual RNA nucleotides, which can be used as a mechanism to read the nucleobases for direct sequencing of RNA in a solid-state nanopore. The tunneling nanogap is compo...
Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies.
Journal of chemical information and modeling
Jun 27, 2018
Machine learning (ML) algorithms are gaining importance in the processing of chemical information and modeling of chemical reactivity problems. In this work, we have developed a perturbation-theory and machine learning (PTML) model combining perturba...
Predicting lysine-malonylation sites of proteins using sequence and predicted structural features.
Journal of computational chemistry
May 14, 2018
Malonylation is a recently discovered post-translational modification (PTM) in which a malonyl group attaches to a lysine (K) amino acid residue of a protein. In this work, a novel machine learning model, SPRINT-Mal, is developed to predict malonylat...
Machine learning in chemoinformatics and drug discovery.
Drug discovery today
May 8, 2018
Chemoinformatics is an established discipline focusing on extracting, processing and extrapolating meaningful data from chemical structures. With the rapid explosion of chemical 'big' data from HTS and combinatorial synthesis, machine learning has be...
Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?
Drug discovery today
Mar 22, 2018
AI comes to lead optimization: medicinal chemistry in all disease areas can be accelerated by exploiting our pre-competitive knowledge in an unbiased way.
Machine learning prioritizes synthesis of primaquine ureidoamides with high antimalarial activity and attenuated cytotoxicity.
European journal of medicinal chemistry
Jan 31, 2018
Primaquine (PQ) is a commonly used drug that can prevent the transmission of Plasmodium falciparum malaria, however toxicity limits its use. We prepared five groups of PQ derivatives: amides 1a-k, ureas 2a-k, semicarbazides 3a,b, acylsemicarbazides 4...
Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition.
Journal of chemical information and modeling
Jan 10, 2018
Inspired by natural language processing techniques, we here introduce Mol2vec, which is an unsupervised machine learning approach to learn vector representations of molecular substructures. Like the Word2vec models, where vectors of closely related w...
Low-cost and disposable sensors for the simultaneous determination of coenzyme Q10 and α-lipoic acid using manganese (IV) oxide-modified screen-printed graphene electrodes.
Analytica chimica acta
Dec 30, 2017
In this work, for the first time, manganese (IV) oxide-modified screen-printed graphene electrodes (MnO/SPGEs) were developed for the simultaneous electrochemical detection of coenzyme Q10 (CoQ10) and α-lipoic acid (ALA). This sensor exhibits attract...
New 1,5 and 2,5-disubstituted tetrazoles-dependent activity towards surface barrier of Candida albicans.
European journal of medicinal chemistry
Dec 30, 2017
A series of novel tetrazole derivatives was synthetized using N-alkylation or Michael-type addition reactions, and screened for their fungistatic potential against Candida albicans (the lack of endpoint = 100%). Among them, the selected compounds 2d,...
Amino acid conjugated antimicrobial drugs: Synthesis, lipophilicity- activity relationship, antibacterial and urease inhibition activity.
European journal of medicinal chemistry
Dec 29, 2017
Present work describes the in vitro antibacterial evaluation of some new amino acid conjugated antimicrobial drugs. Structural modification was attempted on the three existing antimicrobial pharmaceuticals namely trimethoprim, metronidazole, isoniazi...
Urease
Metronidazole
Anti-Bacterial Agents
Pseudomonas aeruginosa
Trimethoprim
Structure-Activity Relationship
Microbial Sensitivity Tests
Salmonella typhi
Molecular Structure
Escherichia coli
Hydrophobic and Hydrophilic Interactions
Staphylococcus aureus
Amino Acids
Enzyme Inhibitors
Dose-Response Relationship, Drug
Bacillus
Isoniazid
Don't Miss the Future of Medicine
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 31032
- Neural Networks, Computer 29717
- Algorithms 26831
- Deep Learning 26345
- Artificial Intelligence 24290
- Robotics 13311
- Image Processing, Computer-Assisted 9521
- Retrospective Studies 9110
- Magnetic Resonance Imaging 6181
- Reproducibility of Results 5592
- Tomography, X-Ray Computed 4770
- Support Vector Machine 4686
- Computational Biology 4236
- Brain 4050
- Computer Simulation 3881
Recent Journals
- Scientific reports 5940
- Sensors (Basel, Switzerland) 4794
- PloS one 4015
- Neural networks : the official journal of the International Neural Network Society 2929
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1854
- 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 1278
- IEEE journal of biomedical and health informatics 1130
- Journal of chemical information and modeling 998
- Nature communications 943
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 861
- Briefings in bioinformatics 853
- IEEE transactions on neural networks and learning systems 826