ChemDiv’s CADD team can help accelerate the early stages of your drug discovery project. Experienced scientists with background in molecular modeling, data mining, and cheminformatics work closely with medicinal chemists and biologists.
We provide a number of sophisticated computational services as a part of larger integrated projects or as stand-alone in silico services:
• Structure Based Drug Design – Docking, Molecular Dynamic
• Ligand Based Drug Design- Similarity, Pharmacophore models
• Virtual Screening – HTS support, focused libraries design
• Hit2lead optimization – ADME optimization, scaffold hopping
• and other
Molsoft ICM Pro – Molecular docking, ligand binding sites identification, etc.
Cresset Flare and Forge – Structure and ligand-based design
ChemDiv Inc. is a recognized leader in this field. Using our 1.6 million collection of stock compounds, we can develop a focused library to meet your needs. Our small molecule library is growing by ~ 100 thousand compounds annually. According to our estimates, the chemical space of the synthesizable compounds exceeds 20M. To order synthesis services, visit our synthetic chemistry page.
Construction of a focused libraries using ligand and structure-based methods to reduce costs of HTS.
Physicochemical properties prediction
3D pharmacophore models
Analysis of the HTS data to select the most perspective compounds for further optimization
If reliable structural information about target and/or mode of ligand binding is available, structure based methods could accompany ligand based approaches to help in design and optimization of novel compounds.
Protein structure refinement, loop modeling
Binding site identification
Flexible docking – induced fit, etc.
Docking based QSAR models (Docking to Protein Pocket Classification/Regression (dpc) models as implemented in Molsoft package)
Molecular dynamics studies for additional analysis of binding mode