ADMET Prediction

ADMET Prediction

Relying on the advanced ADMET prediction platform, BOC Sciences can support the efficient advancement of customers' candidate compound screening and optimization work. BOC Sciences predicts the ADMET properties of new compounds through project data or published data and established predictive models that can be adjusted and retrained, which can greatly reduce the workload of subsequent processes and save a lot of resources and time.

Our Advantages

  • Experienced computational science team: Our scientific team has extensive experience in building QSAR models and more.
  • Powerful cheminformatics software: We utilize various cheminformatics software to calculate the physical and chemical properties of molecules.
  • ADMET predictive models that can be retrained and tuned: These models can be adjusted and retrained in the project, and can be used to quickly and accurately calculate the physical and chemical properties, toxicity information, and pharmacokinetic properties of candidate drug molecules, while giving the basis for model prediction, and improve model interpretability and trustworthiness.
  • Systematic evaluation and targeted optimization guidance: Predictive models based on project data or published data can systematically evaluate the compounds in the project and provide targeted optimization guidance for the compounds.

New drug development is a process with high cost and high failure rate. Among the main reasons for the failure of new drug development, pharmacokinetic properties and toxicity account for a high proportion (nearly 50%). The pharmacokinetic behavior of a drug in the body includes the process of absorption, distribution, metabolism, and excretion, plus toxicity, referred to as the ADMET property of the drug. In the early stage of drug development, predicting the ADMET properties of drugs as much as possible can be used to select and optimize lead compounds based on these properties. This is very necessary to improve the success rate of drug development, reduce drug development costs, reduce drug toxicity and side effects, and guide clinical rational drug use.

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The use of computer methods to predict the ADMET properties of compounds is an effective auxiliary and alternative means of biological experimental evaluation methods. It is especially useful in the lead optimization stage and helps drug developers to carry out projects more conveniently and quickly.

Service Process

  • Compounds with poor ADMET properties were excluded during the screening process, and compounds with better predicted results were selected to enter the next stage.
  • Prediction before synthesizing compounds avoids the blindness of synthesis.
  • Based on the prediction model, the compound is systematically evaluated, and the structure optimization of the compound is guided in a targeted manner.

Service Content

BOC Sciences uses the ADMET prediction platform, combined with various prediction tools and software, to provide ADMET property prediction services for compounds based on the structures of compounds provided by customers. For the ADMET property prediction results of the target compound, a complete analysis report is issued. For toxic compounds, we also provide molecular level analysis of compound toxicity mechanism, discover structural fragments that lead to specific toxicity, and predict toxicity-related target proteins that interact with compounds and their binding modes.

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