In Silico Modeling - Toxicology

What is In Silico Modeling?

In silico modeling refers to the use of computer simulations and mathematical models to predict the behavior and effects of substances on biological systems. This approach is increasingly important in Toxicology for assessing the toxicity of chemicals, drugs, and other substances.

Why is In Silico Modeling Important in Toxicology?

In silico modeling offers several advantages over traditional in vitro and in vivo methods. It is cost-effective, reduces the need for animal testing, and allows for rapid screening of numerous compounds. This makes it an invaluable tool for regulatory bodies and pharmaceutical companies.

How Does In Silico Modeling Work?

In silico models use a variety of computational techniques including QSAR (quantitative structure-activity relationship), molecular dynamics, and machine learning algorithms. These techniques analyze chemical structures and predict their biological activity based on existing data.

What are the Key Applications?

In silico modeling is used in various applications such as drug discovery, chemical risk assessment, and environmental toxicology. It helps in identifying potential toxic effects, understanding mechanisms of action, and optimizing the safety profiles of new compounds.

What are the Challenges?

Despite its advantages, in silico modeling faces challenges such as the need for accurate and comprehensive data sets, the complexity of biological systems, and the requirement for validation with empirical data. Ensuring the reliability and predictive power of in silico models remains a critical concern.

What is the Future of In Silico Modeling in Toxicology?

The future of in silico modeling looks promising with advancements in artificial intelligence and big data analytics. These technologies are expected to enhance the accuracy and predictive capabilities of in silico models, making them even more integral to toxicological assessments.

Relevant Publications

QSAR: Using the Past to Study the Present.

Issue Release: 2025

Innovative approaches to cardiovascular safety pharmacology assessment.

Issue Release: 2024

Machine learning for the advancement of genome-scale metabolic modeling.

Issue Release: 2024

Endoplasmic reticulum morphology regulation by RTN4 modulates neuronal regeneration by curbing luminal transport.

Issue Release: 2024

Mango peel extracts and mangiferin chromatographic Fourier-transform infrared correlation with antioxidant, antidiabetic, and advanced glycation end product inhibitory potentials using in silico modeling and in vitro assays.

Issue Release: 2024

The CryoEM structure of human serum albumin in complex with ligands.

Issue Release: 2024

Zurletrectinib is a next-generation TRK inhibitor with strong intracranial activity against NTRK fusion-positive tumours with on-target resistance to first-generation agents.

Issue Release: 2024

A drug repurposing study identifies novel FOXM1 inhibitors with in vitro activity against breast cancer cells.

Issue Release: 2024

Early-life bisphenol A exposure causes neuronal pyroptosis in juvenile and adult male rats through the NF-κB/IL-1β/NLRP3/caspase-1 signaling pathway: exploration of age and dose as effective covariates using an in vivo and in silico modeling approach.

Issue Release: 2024

CODEX: COunterfactual Deep learning for the in silico EXploration of cancer cell line perturbations.

Issue Release: 2024

Functional and Molecular Characterization of New Missense Variants in Patients with Hereditary Sensory and Autonomic Neuropathy Type 1 (HSAN1).

Issue Release: 2024

Novel Omeprazole Delayed Release Orally Disintegrating Tablets for Enhanced Patient Compliance: A Case of Model Informed Formulation Development.

Issue Release: 2024

Credibility assessment of in silico clinical trials for medical devices.

Issue Release: 2024

Heterogeneously deacetylated chitosans possess an unexpected regular pattern favoring acetylation at every third position.

Issue Release: 2024

Potential (co-)contamination of dairy milk with AFM1 and MC-LR and their synergistic interaction in inducing mitochondrial dysfunction in HepG2 cells.

Issue Release: 2024

The flavonoid quercetin decreases ACE2 and TMPRSS2 expression but not SARS-CoV-2 infection in cultured human lung cells.

Issue Release: 2024

Guidelines for Mechanistic Modeling and Analysis in Cardiovascular Research.

Issue Release: 2024

Rational design of novel allosteric EYA2 inhibitors as potential therapeutics for multiple brain cancers.

Issue Release: 2024

Analysis of the action mechanisms and targets of herbal anticonvulsants highlights opportunities for therapeutic engagement with refractory epilepsy.

Issue Release: 2024

Evaluation of Various Approaches to Estimate Transplacental Clearance of Vancomycin for Predicting Fetal Concentrations using a Maternal-Fetal Physiologically Based Pharmacokinetic Model.

Issue Release: 2024

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