Related services

• ONTOMINE - In silico bioactivity, adverse effect and toxicity screening
• ONTOMINE ADME - In silico models for logP, logD, logS, pKa
• Scaffold hopping and optimization
• Virtual HTS, ligand, target, and reverse docking
• Life-science computational workflow development

Library design

We provide services in computational small molecule library design both in ligand and structure based approaches.

Ligand based library design

In ligand based library design, typically very little is known from the structure of the target proteins. The ligand based approach uses a a set of small molecules, with known structure and activities towards the target. Using substructure and similarity searches, new molecules to be included in the library will be generated.

Our ligand based approach combines this strategy with our other computational chemistry platforms, namely Ontomine for bioactivity, adverse effect and toxicity predictions as well as Ontomine-ADME for physicochemical and ADME property prediction algorithms. Both these SBW proprietary platforms are based on very extensive collections of experimental and curated measurements of small molecules, modeled with different data mining and artificial intelligence methods.

The net overcome of our ligand based small molecule library design thus better generates the small molecules for inclusion of the ligand library with predicted target specificity, without toxicity and adverse effects as well as with targeted ADME and physicochemical properties.

Target based library design

In target based small molecule library design, the structure of the protein target is known, however, typically little ligand binding data is available. The target structure can be either available as a crystallography or NMR solved structure, alternatively we can generate a homology model of the target, provided a suitable template structure is available. Guided by the biniding site knowledge or prediction and analysis, new ligands to be included in the target specific library are designed.

As with the ligand based approach, we complement the structure based ligand library design projects with our proprietary Ontomine and Ontomine-ADME platforms.

We have also access to one of the world's largest supercomputers for the most demanding computational simulations etc. work requiring large scale computational power.

All our services are tailored to the customers need. Click here for our other discovery informatics services.