ListarGrupos de investigación por tema "QSAR"
Mostrando ítems 1-9 de 9
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A review on machine learning approaches and trends in drug discovery
(Research Network of Computational and Structural Biotechnology, 2021)Abstract: Drug discovery aims at finding new compounds with specific chemical properties for the treatment of diseases. In the last years, the approach used in this search presents an important component in computer science ... -
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease
(MDPI AG, 2020-11-06)[Abstract] Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human ... -
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease
(MDPI AG, 2020-11-06)[Abstract] Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human ... -
Evolutionary Computation and QSAR Research
(Bentham Science, 2013)[Abstract] The successful high throughput screening of molecule libraries for a specific biological property is one of the main improvements in drug discovery. The virtual molecular filtering and screening relies greatly ... -
Graph-based processing of macromolecular information
(Bentham Science, 2015)[Abstract] The complex information encoded into the element connectivity of a system gives rise to the possibility of graphical processing of divisible systems by using the Graph theory. An application in this sense is the ... -
Kernel-Based Feature Selection Techniques for Transport Proteins Based on Star Graph Topological Indices
(Bentham, 2013)[Abstract] The transport of the molecules inside cells is a very important topic, especially in Drug Metabolism. The experimental testing of the new proteins for the transporter molecular function is expensive and inefficient ... -
Markov Mean Properties for Cell Death-Related Protein Classification
(Elsevier, 2014-01-31)[Abstract] The cell death (CD) is a dynamic biological function involved in physiological and pathological processes. Due to the complexity of CD, there is a demand for fast theoretical methods that can help to find new ... -
Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy
(BMC, 2024-03-07)[Absctract]: For understanding a chemical compound’s mechanism of action and its side effects, as well as for drug discovery, it is crucial to predict its possible protein targets. This study examines 15 developed ... -
Prediction of Nucleoitide Binding Peptides Using Star Graph Topological Índices
(Elsevier, 2015-08-05)[Abstract] The nucleotide binding proteins are involved in many important cellular processes, such as transmission of genetic information or energy transfer and storage. Therefore, the screening of new peptides for this ...
