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CADD SERVICES

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

Screening libraries, chemical libraries and screening compounds

Software

  • Molsoft ICM Pro – Molecular docking, ligand binding sites identification, etc.
  • Cresset Flare and Forge – Structure and ligand-based design
  • Autodock4, Autodock Vina (Scripps) – Molecular docking
  • ChemoSoft (ChemDiv) – 2D similarity, combinatorial chemistry
  • Knime – Workflows for ETL and data preparation tasks
  • Rdkit (Python), Open Babel – Custom cheminformatics solutions
  • Python, DataWarrior – Chemical space visualization
  • Gromacs – Molecular dynamics simulations

Why work with us?

  • Wide experience in in silico drug design (see case studies)
  • We have access to the large diverse (1.6M compounds) library of small molecules ready for biological trials
  • World-class software and hardware equipment
  • Solid scientific expertise in fields of medicinal chemistry and cheminformatics
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