Discovering drugs is a challenging task for pharmaceutical researchers and companies due to the structural complexity of biomolecules. As a leading contract research organization (CRO) focusing on preclinical drug discovery, Creative Biolabs is able to offer a full package of drug candidates screening and characterization services for customers all over the world. Particularly, we provide cheminformatics-based characterization services to promote your drug discovery development.

Cheminformatics is a relatively new discipline that has emerged from several older disciplines such as computational chemistry, computational chemistry, chemometrics, QSAR, chemical information, etc. Supported by this powerful tool, pharmaceutical researchers can better analyze the chemical data, understand complex structural information of chemical compounds, and thus rectify complex issues occurred in the traditional drug discovery system. To date, Creative Biolabs has developed various cheminformatics tools listed as follows to help your drug discovery program in a number of ways. Our professional scientists are happy to analyze, simulate, model, and manipulate chemical information and use such information for better drug discovery.

Hits Ranking and Clustering

False positive rates are high in the preliminary high-throughput screening (HTS) assay and then selected ‘hits’ must be carried forward to a confirmation screened. Several cluster-based hit selection methods have been developed to improve confirmation rates in small molecule HTS experiments. Based on these methods, compounds with similar chemical properties will be enriched within the same cluster. Then compounds will be ranked individually by assay activity level, among which compounds ranking above a relatively low threshold will be identified as candidate hits for further investigation.

(A) Analog design based on hit SID 85281215 leading to bisphenol A, SID 92277586, and (B) regions of optimization and structure-activity relationship (SAR) investigation of the bisphenol scaffold, indicated by shading. Fig.1 (A) Analog design based on hit SID 85281215 leading to bisphenol A, SID 92277586, and (B) regions of optimization and structure-activity relationship (SAR) investigation of the bisphenol scaffold, indicated by shading. (Seguin, 2012)

(Q)SAR Determination

Structure-activity relationship (SAR) is valuable information in drug discovery and development. It is applied for discovering and developing new compounds, as well as assessing potential health risks posed by existing compounds. Generally, if the structure of a hit is known, the biological effects of the hit can be predicted using other similar compounds' data. Structure-activity relationship (SAR) explores the relationship between a molecule's biological activity and its three-dimensional (3D) structure of the molecule. Quantitative SAR (QSAR) model is regarded as a special case of SAR (when relationships become quantified). Creative Biolabs provides tailored SAR and QSAR model building services to accelerate your drug discovery process.

Preliminary ADMET Prediction

It is very important to quickly and accurately predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of candidate hits in the early stage of drug discovery. Traditionally, experiment methods for ADMET evaluation are costly and time-consuming as a lot of animal testing needed when hundreds of compounds managed in the early stage of drug discovery. In order to minimize failures, ADMET-related in silico models is used to provide a fast and preliminary screening of ADMET properties before compounds are further investigated in vitro.

Drug-Likeness Assessment

In the drug discovery process, about 40% of the candidate compounds are not marketed due to their poor biopharmaceutical properties, also commonly referred to as drug-likeness, which includes poor chemical stability, poor solubility, poor permeability and poor metabolic. Drug-likeness assessment, which evaluates the structures and properties similarity with existing drugs and drug candidates, has been widely used to filter out undesirable compounds in early phases of drug discovery.

Ligand Efficiency (LE) Assessment

The ligand efficiency concept was derived from the observation of the maximum affinities achievable by ligands is -1.5 kcal/mol/non-hydrogen atom (‘heavy’ atom), ignoring simple cations and anions and studies examining functional group binding energy. Recently, LE assessment has been declared to be a novel universal tool for hits screening in drug discovery.

Supported by our powerful resources, Creative Biolabs provides comprehensive cheminformatics-based characterization service. We aim to analyze, simulate, model, and manipulate chemical information and use such information for better drug discovery. For more detailed information, please feel free to contact us or directly sent us an inquiry.

Reference

  1. Seguin, S.P., et al. High-throughput screening identifies a bisphenol inhibitor of SV40 large T antigen ATPase activity. Journal of biomolecular screening. 2012, 17(2), pp.194-203.

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