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In Silico Prediction of Drug Properties
Current Medicinal Chemistry, 2009Drug design has become inconceivable without the assistance of computer-aided methods. In this context in silico was chosen as designation to emphasize the relationship to in vitro and in vivo testing. Nowadays, virtual screening covers much more than estimation of solubility and oral bioavailability of compounds.
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Progress in predicting human ADME parameters in silico
Journal of Pharmacological and Toxicological Methods, 2000Understanding the development of a scientific approach is a valuable exercise in gauging the potential directions the process could take in the future. The relatively short history of applying computational methods to absorption, distribution, metabolism and excretion (ADME) can be split into defined periods.
Ekins S. +5 more
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In Silico Prediction for ncRNAs in Prokaryotes
2021The identification and characterization of non-coding RNAs (ncRNAs) in prokaryotes is an important step in the study of the interaction of these molecules with mRNAs-or target proteins, in the post-transcriptional regulation process. Here, we describe one of the main in silico prediction methods in prokaryotes, using the TargetRNA2 tool to predict ...
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In Silico Prediction of RNA Secondary Structure
2017The secondary structure of an RNA molecule represents the base-pairing interactions within the molecule and fundamentally determines its overall structure. In this chapter, we overview the main approaches and existing tools for predicting RNA secondary structures, as well as methods for identifying noncoding RNAs from genomic sequences or RNA ...
Tahi, Fariza +2 more
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In silico prediction of drug toxicity
Journal of Computer-Aided Molecular Design, 2003It is essential, in order to minimise expensive drug failures due to toxicity being found in late development or even in clinical trials, to determine potential toxicity problems as early as possible. In view of the large libraries of compounds now being handled by combinatorial chemistry and high-throughput screening, identification of putative ...
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In Silico Approaches in Predictive Genetic Toxicology
2019Genetic 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 +2 more
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Machine Learning for In Silico ADMET Prediction
2021ADMET (absorption, distribution, metabolism, excretion, and toxicity) describes a drug molecule's pharmacokinetics and pharmacodynamics properties. ADMET profile of a bioactive compound can impact its efficacy and safety. Moreover, efficacy and safety are considered some of the major causes of clinical attrition in the development of new chemical ...
Lei, Jia, Hua, Gao
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In Silico Methods for Toxicity Prediction
2012The principles and uses of (Q)SAR models and expert systems for predicting toxicity and the biotransformation of foreign chemicals (xenobiotics) are described and illustrated for some key toxicity endpoints, with examples from the published literature.
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In Silico Target Prediction for Small Molecules
2018Drugs modulate disease states through their actions on targets in the body. Determining these targets aids the focused development of new treatments, and helps to better characterize those already employed. One means of accomplishing this is through the deployment of in silico methodologies, harnessing computational analytical and predictive power to ...
Ryan Byrne, Gisbert Schneider
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In silico prediction of acyl glucuronide reactivity
Journal of Computer-Aided Molecular Design, 2011Drugs 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 +8 more
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