Products and ServicesComputational Chemistry

Computational Chemistry


Life Chemicals Inc. provides the following computational chemistry services:

1. Virtual docking. To do virtual docking we need X-ray data of the binding site. Protein Data-bank could be good source of X-ray data. Length of docking depends on complexity of the binding site, and thus on complexity of 3D model that will be built by our computational chemists. 

2. Similarity searches. This service is provided at no cost for our customers. We can start with any of your hits or lead compounds, and then do Tanimoto analysis. We can set any similarity degree you need. This procedure allows  fast and very inexpensive access to compounds structurally similar to your lead compound(s), thus giving you fast SAR.

3. Substructure searches. This service is provided at no cost for our customers.

4. Target profiling: Given a molecule, perform an in silico target profiling against more than 2,800 protein targets. Use this service to estimate the pharmacological profile of your hits prior to submitting them to an expensive in vitro target profiling, to anticipate potential off-target safety liabilities, and to identify the putative target(s) of your hits from cell-based assays (service provided in co-operation with Chemotargets)

5. Creation of Target-Specific libraries. If you have interest in particular targeted library (e.g. Kinase, Phosphatase, Protease, etc.) we can screen our entire in-stock compound database (431,000 compounds) and create such library for you. We use several different approaches: virtual docking, similarity searches, virtual ligand screening, SHED profiling, pharmacophore searches, etc.