Computational Chemistry Services

Life Chemicals offers broad spectrum of computational chemistry services based on miscellaneous in silico methods supported by advanced specialised software:

Sybyl-X 2.1
Schrodinger Maestro/Glide/LigPrep/Macromodel
Gromacs
Gamess-UK
Python scripting for calculation of descriptors
Visualizers (DS, Marvin View/Sketch)

Standard Services

• Custom filtering (toxic, reactive, specified groups, PAINS)
• Similarity search (Tanimoto/Cosine coefficient)
• Dissimilarity search
• Substructure search
• Molecular descriptors calculation

Protein modeling

• Homology modeling
• Geometry optimization
• Structure assessment
• Molecular dynamic

Screening/docking methods

• Flexible docking: Surflex-dock, Surflex-sim, Glide
• In silico screening search: UNITY model, GALAHAD, 3DQSAR