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In Silico Toxicology
The chapter describes in silico methodologies and models based on structure-activity relationships to predict toxicological endpoints. It provides an...
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In Vitro and In Silico ADME Prediction
Pharmacokinetic issues have been identified as a major cause for the attrition of new chemical entities in drug discovery. High development costs and...
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In Silico Models to Validate Novel Blood-Based Biomarkers
Biological validation of preliminary findings is a key prerequisite in biomarker discovery. In recent years, the development of advanced large-scale...
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Multiscale In Silico Modeling of Cartilage Injuries
Injurious loading of the joint can be accompanied by articular cartilage damage and trigger inflammation. However, it is not well-known which...
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A problem formulation framework for the application of in silico toxicology methods in chemical risk assessment
The first step in the hazard or risk assessment of chemicals should be to formulate the problem through a systematic and iterative process aimed at...
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In Silico Methods for Chromosome Damage
Due to the link with serious adverse health effects, genotoxicity is an important toxicological endpoint in each regulatory setting with respect to...
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Role of Target Fishing in Discovery of Novel Anti-Alzheimer’s Agents: In Silico Applications
Alzheimer’s disease (AD) is a chronic neurodegenerative disorder characterized by progressive degeneration in the brain and shrinking (atrophy) of...
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Exploiting in silico modelling to enhance translation of liver cell therapies from bench to bedside
Cell therapies are emerging as promising treatments for a range of liver diseases but translational bottlenecks still remain including: securing and...
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Molecular Docking and Computational In Silico Investigations of Metal-Based Drug Agents
The in silico computational techniques that include pharmacophores, databases, homology models, quantitative structure-activity relationships, AI...
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Implementation of In Silico Toxicology Protocols in Leadscope
In silico toxicology protocols help ensure the results from computational toxicology models are performed and documented in a standardized,...
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A novel in silico Nuss procedure for pectus excavatum patients
The purpose of this study is to suggest a novel in silico Nuss procedure that can predict the results of chest wall deformity correction....
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In silico drug discovery: a machine learning-driven systematic review
This systematic review, which was carried out between 2018 and 2022 in accordance with PRISMA principles, assesses how machine learning (ML) and...
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Inferring Recombination Events in SARS-CoV-2 Variants In Silico
Over the last 34 months, at least 10 severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) distinct variants have evolved. Among these, some...
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In silico prediction and in vitro assessment of novel heterocyclics with antimalarial activity
The development of new antimalarials is paramount to keep the goals on reduction of malaria cases in endemic regions. The search for quality hits has...
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In Silico Search for Chiral Drug Compounds
All optical isomers of an optically active medicinal substance require experimental and clinical testing. In this process, as a rule, in silico...
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Insights into In Silico Methods to Explore Plant Bioactive Substances in Combating SARS-CoV-2
SARS-CoV-2 is a virus belonging to the species “severe acute respiratory syndrome-related coronavirus” (SARSr-CoV), a strain that causes the...
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In Silico Models for Hepatotoxicity
In this chapter, we review the state of the art of predicting human hepatotoxicity using in silico techniques. There has been significant progress in...
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In Silico Characterization of Pathogenic Homeodomain Missense Mutations in the PITX2 Gene
Paired homologous domain transcription factor 2 (PITX2) is critically involved in ocular and cardiac development. Mutations in PITX2 are consistently...
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In silico and in vitro metabolism studies of the new synthetic opiate AP-237 (bucinnazine) using bioinformatics tools
The recent emergence of new synthetic opioids (NSOs) compounds in the illicit market is increasingly related to fatal cases. Identification and...
