In silico Screening and Molecular Modeling Services
Computational techniques to calculate physicochemical properties of molecules and design-focused chemical libraries have become indispensable instruments for modern drug discovery projects. Being in the mainstream of the computer-aided approach to drug design, Life Chemicals applies fast and accurate industry-leading software tools and calculation methods that have proven their efficacy in various tasks.
Our chemoinformatics team offers a comprehensive spectrum of computational services, taking best advantage of its wide-ranging experience and successfully completed projects. These services can be contracted under various conditions, including confidentiality terms.
List of Available Computational Services
- Computer-aided rational design of small organic molecules against any biological target
- Drug-likeness and lead-likeness prediction
- Diversity calculations, compound clustering, 2D/3D similarity, and substructure search
- Compound filtering by any physicochemical properties, molecular descriptors, or chemical groups (toxic, reactive, custom specified groups, PAINS, etc.)
- Scaffold hopping and fragment linking
- ADMET properties prediction
- Design of custom targeted and focused libraries
- Receptor-based virtual screening (molecular docking)
- Ligand-based virtual screening (shape similarity search, pharmacophore search)
- Molecular dynamics simulation of macromolecules, including their complexes with natural or synthetic ligands
- Protein structure modeling, de novo or by homology
Software
The industry-leading software we utilize to generate custom insights for each computational project includes the following:
Molecular modeling, docking, virtual screening, hit-to-lead:
- Schrödinger suite
- CCDC Gold
Cheminformatics:
- DataWarrior
- Canvas
- ChemAxon Instant Jchem
Structure analysis, homology modeling:
- Swiss-Model or I-TASSER or QUARK
- Modeller
- Prime (Schrödinger)
- PyMol
- BLAST
- EMBOSS
- Clustal
- MEGA
Molecular dynamics, geometry optimization:
- GROMACS
- VMD*NAMD
- NOC