QSPR Service

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Overview

At CD ComputaBio, we are at the forefront of innovative computational solutions for drug discovery and development. Our team of experts specializes in Quantitative Structure-Property Relationship (QSPR) modeling, a powerful method for predicting and understanding molecular properties and activities using advanced computational algorithms. Our wide range of applications and advanced algorithms revolutionize the drug discovery process.

Figure 1. QSPR Service.

Our Services

We offer a wide range of QSPR services to meet the diverse needs of our clients in the pharmaceutical, biotechnology, and chemical industries. Our services include：

Property Prediction

Our QSPR models accurately predict the physicochemical, pharmacokinetic, and toxicological properties of small molecules, providing important insights for lead optimization and drug candidate selection.

Activity Modeling

We use QSPR to predict the biological activity of compounds, including potency, selectivity, and efficacy, to guide rational drug design and identify potential lead compounds.

Data Analysis and Interpretation

Our team performs in-depth analysis and interpretation of QSPR results, providing valuable insights into the structure-activity relationships of molecules to help design compounds with optimized properties.

Quantitative Structure-Activity Relationship (QSAR) Modeling

In addition to QSPR, we offer QSAR modeling services, which focus on predicting the biological activity of compounds based on molecular descriptors.

Applications

Pharmaceuticals: Our QSPR models help in the early stages of drug discovery and optimization, enabling informed decisions on compound synthesis and lead drug selection.
Chemical Manufacturing: For chemical manufacturers, our QSPR service is invaluable in predicting physicochemical properties, including solubility, melting, and boiling points.
Environmental Science: QSPR modeling plays a critical role in understanding and predicting chemical fate, toxicity, and environmental impact.

Sample Requirements

To ensure accurate and efficient analysis, we require the following information and samples:

Sample Requirements	Descriptions
Chemical Structures	The 2D or 3D structures of the target compounds in widely recognized formats (such as SDF, MOL, or PDB).
Chemical Descriptors	Information on physicochemical, electronic, and structural descriptors of the compounds.
Property Data	Experimental or literature values of the desired property for a set of representative compounds.

Deliverables

Sample Requirements	Descriptions
QSPR Models	Detailed reports summarizing the developed QSPR models, including statistical evaluations, validation results, and graphical representations of the correlation between descriptors and properties.
Predictive Analytics	Predictive Analytics: Predictions of desired compound properties based on established QSPR models, enabling you to make informed decisions about compound selection and optimization.
Virtual Screening Results	Ranks and suggests potential compounds with desired properties, helping to identify candidates for experimental synthesis or screening.

Why Choose Us?

At CD ComputaBio, we are committed to being your trusted partner for QSPR services. With our cutting-edge algorithms, data-driven methodologies, and industry expertise, we can help you harness the power of predictive modeling to gain insight into chemical structure-property relationships. Contact us today to learn more about our service information.

Reference

Safder U, et al. Quantitative structure-property relationship (QSPR) models for predicting the physicochemical properties of polychlorinated biphenyls (PCBs) using deep belief network. Ecotoxicology and environmental safety, 2018, 162: 17-28.

For research use only. Not intended for any clinical use.

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