Computational Chemistry

Along with a mainstream of chemical synthesis, Life Chemicals applies computational services and calculations to design focused chemical libraries and predict their useful properties. We use fast and accurate industry-leading software tools which have proved their effectiveness in multiple tests and investigations.

Offering our bioinformatics services, we rely on our expirience and successfuly finalised projects, guarantee confidentiality and high cost effectiveness.

Standard Services

● Custom filtering (toxic, reactive, specified groups, PAINS)
● Similarity search (Tanimoto/Cosine coefficient)
● Dissimilarity search (preparation of diversity sets)
● 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

 

Software

Life Chemicals utilizes some industry leading software to generate custom insights for each computational project including:

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