Results 271 to 280 of about 114,349,436 (308)

In Silico Prediction of Binding Sites on Proteins

Current Medicinal Chemistry, 2010
The majority of biological processes involve the association of proteins or binding of other ligands to proteins. The accurate prediction of putative binding sites on the protein surface can be very helpful for rational drug design on target proteins of medical relevance, for predicting the geometry of protein-protein as well as protein-ligand ...
Simon, Leis, Sebastian, Schneider, Martin, Zacharias   +2 more
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In Silico Approaches in Predictive Genetic Toxicology

2019
Genetic toxicology testing is a weight-of-evidence approach to identify and characterize chemical substances that can cause genetic modifications in somatic and/or germ cells. Prediction of genetic toxicology using computational tools is gaining more attention and preferred by regulatory authorities as an alternate safety assessment for in vivo or in ...
Meetali, Sinha, Alok, Dhawan, Ramakrishnan, Parthasarathi   +2 more
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In silico prediction of acyl glucuronide reactivity

Journal of Computer-Aided Molecular Design, 2011
Drugs and drug candidates containing a carboxylic acid moiety, including many widely used non-steroidal anti-inflammatory drugs (NSAIDs) are often metabolized to form acyl glucuronides (AGs). NSAIDs such as Ibuprofen are amongst the most widely used drugs on the market, whereas similar carboxylic acid drugs such as Suprofen have been withdrawn due to ...
Tim Potter, Richard Lewis, Tim Luker, Roger Bonnert, Michael A. Bernstein, Timothy N. Birkinshaw, Stephen Thom, Mark Wenlock, Stuart Paine   +8 more
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In Silico Prediction of Tumor Neoantigens with TIminer

2020
Tumor neoantigens are at the core of immunological tumor control and response to immunotherapy. In silico prediction of tumor neoantigens from next-generation sequencing (NGS) data is possible but requires the assembly of complex, multistep computational pipelines and extensive data preprocessing.
Alexander, Kirchmair, Francesca, Finotello   +1 more
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In Silico Prediction of hERG Inhibition

Future Medicinal Chemistry, 2015
The voltage-gated potassium channel encoded by hERG carries a delayed rectifying potassium current (IKr) underlying repolarization of the cardiac action potential. Pharmacological blockade of the hERG channel results in slowed repolarization and therefore prolongation of action potential duration and an increase in the QT interval as measured on an ...
Yankang, Jing, Alison, Easter, David, Peters, Norman, Kim, Istvan J, Enyedy   +4 more
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In Silico Prediction of Post-translational Modifications

2011
Methods for predicting protein post-translational modifications have been developed extensively. In this chapter, we review major post-translational modification prediction strategies, with a particular focus on statistical and machine learning approaches.
Chunmei, Liu, Hui, Li
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In Silico Prediction of the Toxic Potential of Lupeol

Chemical Research in Toxicology, 2017
Lupeol is a natural triterpenoid found in many plant species such as mango. This compound is the principal active component of many traditional herbal medicines. In the past decade, a considerable number of publications dealt with lupeol and its analogues due to the interest in their pharmacological activities against cancer, inflammation, arthritis ...
Manuel A. Ruiz-Rodríguez, Angelo Vedani, Ana L. Flores-Mireles, Manuel H. Cháirez-Ramírez, José A. Gallegos-Infante, Rubén F. González-Laredo   +5 more
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In silico Prediction of Drug Metabolism by P450

Current Drug Metabolism, 2014
In the drug discovery cascade, metabolism studies should be performed as early as possible to allow an early evaluation of the metabolism profiles of drug candidates. To help design new drug candidates with improved pharmacokinetics, the knowledge of the site of metabolism is necessary.
Carolina H, Andrade, Diego C, Silva, Rodolpho C, Braga   +2 more
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In SilicoPhysicochemical Parameter Predictions

Molecular Pharmaceutics, 2013
Drug discovery is a complex process with the aim of discovering efficacious molecules where their potency and selectivity are balanced against ADMET properties to set the appropriate dose and dosing interval. The link between physicochemical properties and molecular structure are well established.
Mark C, Wenlock, Patrick, Barton
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Towards in silico prediction of immunogenic epitopes

Trends in Immunology, 2003
As torrents of new data now emerge from microbial genomics, bioinformatic prediction of immunogenic epitopes remains challenging but vital. In silico methods often produce paradoxically inconsistent results: good prediction rates on certain test sets but not others.
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