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Computational Chemistry Services

Life Chemicals Inc.

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
Quick Contact Computational Chemistry Services