Predicting the properties of potential drug candidates is a crucial step in the drug discovery process. Traditionally, this task has been time-consuming and resource-intensive, often involving costly experimental procedures and extensive testing. However, with the advent of artificial intelligence and machine learning technologies, drug property prediction has been transformed into a more streamlined and precise process. At CD ComputaBio, our AI-aided drug property prediction services are designed to revolutionize the drug discovery process, providing accurate, efficient, and cost-effective solutions to pharmaceutical companies, research institutions, and biotech startups worldwide.

Fig 1. The molecular property prediction flow chart.Fig 1. The molecular property prediction flow chart. (Shen J, et al., 2019)

QSAR Modeling

Quantitative Structure-Activity Relationship (QSAR) modeling is a powerful technique for predicting the biological activities and properties of compounds based on their chemical structures. By establishing quantitative relationships between molecular descriptors and experimental data, QSAR models can forecast a diverse range of drug properties, including potency, selectivity, and toxicity. At CD ComputaBio, we deploy advanced QSAR modeling approaches to deliver accurate and reliable predictions that guide drug discovery efforts.

Our Services

At CD ComputaBio, we combine our expertise in computational biology, bioinformatics, and AI to offer a range of drug property prediction services that cover key aspects of drug development, including:

  • Drug Molecule Similarity Calculation
  • Drug Pharmacodynamic Modeling
  • Activity and Affinity Prediction
  • AI-Based Drug Safety Prediction
  • Drug Solubility and Dissolution Prediction
  • Prediction of Druggability

Our Analysis Methods

Support Vector Machines (SVM)

SVM is a powerful supervised learning algorithm that is widely used for classification and regression tasks in drug discovery. By defining an optimal hyperplane to separate data points in multidimensional space, SVM can effectively predict a wide range of drug properties.

Quantitative Structure-Activity Relationship (QSAR) Modeling

QSAR modeling allows us to quantitatively predict the relationship between the chemical structure of a compound and its biological activity, guiding lead optimization and compound prioritization.

Molecular Docking

Molecular docking simulations play a key role in predicting the binding affinity between drug molecules and target proteins, supporting rational drug design efforts.

Physicochemical Descriptors

These descriptors capture the physical and chemical properties of molecules, such as molecular weight, logP (lipophilicity), solubility, and hydrogen bond donors/acceptors. They provide fundamental information about a compound's behavior in biological systems.

Service Highlights

Fig 2: Drug property prediction

  • Accuracy: Our QSAR models are trained on diverse and high-quality data sets, ensuring reliable and accurate predictions across different drug properties.
  • Speed: By harnessing the power of AI, we offer rapid turnaround times for drug property predictions, allowing clients to expedite their drug discovery projects.

At CD ComputaBio, we specialize in developing AI-driven solutions that enable pharmaceutical companies, biotech firms, and research institutions to unlock the full potential of their drug discovery programs. Our advanced computational platforms leverage state-of-the-art algorithms, vast datasets, and innovative methodologies to provide actionable predictions that drive scientific discovery and inform strategic decision-making. If you are interested in our services or have any questions, please feel free to contact us.


  • Shen J, Nicolaou C A. Molecular property prediction: recent trends in the era of artificial intelligence[J]. Drug Discovery Today: Technologies, 2019, 32: 29-36.


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