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Contact us to discuss your requirements

US (East Coast): Mark Rex Spyvee: +1 603 327 9475
US (West Coast): Mike Guaciaro: +1 518 429 9930
Global/EU: Marcel Velterop: +41 (0)797 733 453


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Why Sai for Computational Chemistry Services? 

  • 7 year track record providing high quality value added computational chemistry services to a broad range of clients
  • Comprehensive suite of software and hardware to help understand and solve medicinal chemistry problems
  • Professional service with an emphasis on excellent communication
  • Flexible and adaptive working style with fast turnaround times
  • Experience in hit discovery, hit to lead optimization, lead optimization and chemoinformatics
  • Associated consultant for Lhasa Limited (chemoinformatics)

At Sai, our Computational Chemistry department is integrated with medicinal chemistry programs, to support “Lead Identification and Optimization Studies”. Our Computational Chemistry lab is equipped with high-end hardware platform. We have expertise on the complete suite of Discovery Studio, Pipeline pilot, Desmond, Derek Nexus and also we can also add additional licenses as per the project demands. Sai also offers customized independent or integrated services in following areas:

Structure Based Design (SBDD):

  • Sequence analysis and Homology Modeling
  • Docking Studies/ Pose Analysis
  • Denovo Ligand Designing
  • Structure/interaction based Pharmacophore Modeling (SBPM)

Analogue Based Design (ABDD):

  • Quantitative/Qualitative Pharmacophore Modeling
  • Shape-based screening
  • Scaffold Hopping
  • Bioisosteric search
  • SAR analysis & QSAR Modeling (2D/3D)

Library Designing:

  • Target focused library designing
  • Diversity Analysis and library designing
  • Property filters
  • Cherry picking/ranking of Library analogues using various customer defined-filters

Cheminformatics based Services:

  • Fingerprint calculation and diversity analysis
  • Property Calculation
  • ADME & PK predictions

In silico Genotoxicity Assessment:

Sai provides insilico genotoxicity assessments coupled with expert knowledge to produce reports compliant with the requirements for ICH M7. ICH M7 requires the use of two complementary programs (statistical and Knowledge based), for the analysis of potential mutagenicity in the potential impurities. Sai has access to most of the preferred tools for the toxicity assessments.  At Sai, we have facility and expertise to carry out the Insilico genotoxic assessment. Currently, we are the one and only authorized consultant for Lhasa in India, to provide consultancy services for Derek Nexus.


TOPKAT (Toxicity Prediction by Komputer Assisted Technology) employs robust and cross-validated Quantitative Structure Toxicity Relationship (QSTR) models for assessing various measures of toxicity and utilizing the patented Optimal Predictive Space validation method to assist in interpreting the results. TOPKAT is statistical based predictive toxicology software that makes qualitative estimations of endpoint risk. TOPKAT uses ‘electro-topological’ descriptors rather than chemical structures to predict mutagenic reactivity with DNA.

DEREK Nexus:

DEREK Nexus was developed by Lhasa Limited, an organization that specializes in the development of expert computer systems for toxicity and metabolism predictions. DEREK is knowledge and rule based predictive toxicology software program that makes qualitative estimations of endpoint risk. A knowledge based system is a computer program that contains expert knowledge rules in toxicology and applies the rules to make predictions about the toxicity of chemicals, usually when no experimental data is available.

Computational Chemistry Service