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Consultants in Computational Chemistry,
Materials, Life Sciences and related areas

Andrew Dalke Scientific

Programming training for cheminformatics researchers who don't want to be software engineers. Emphasis on Python, web development, and OpenEye's OEChem.

Balbes Consultants

Technical Writing and Editing Services:

  • Documentation for scientific software and medical devices (end user manuals, service manuals, administrative manuals, quick reference guides).
  • Research articles for peer-reviewed journals.
  • Custom classes and workshops on technical writing (preparing perfect poster presentations, structured writing for better reports, preparing perfect scientific presentations).

Burua Scientific

We offer tailored solutions that combine traditional ligand- and structure-based computer-aided drug design (CADD) methods with AI, data science and quantum mechanics to advance molecule and target discovery programs. Services offered include:

In addition, we also offer management, training and writing services to foster knowledge and innovation in organizations.

Chamot Laboratories, Inc.

Application of modern computational chemistry and molecular modeling methods to chemical research problems:

  • polymer chemistry
  • food and agricultural products
  • modeling software
  • expert consulting on selection of software and available molecular modeling and computational chemistry methods to address specific research questions.

Colorado Computational, LLC
Robert Kirk DeLisle, PhD

We offer a range of consulting services from molecular docking for lead discovery, to structure- and ligand-based molecular design for lead optimization, bioinformatic analysis of proteomic, transcripomic, and other -omics data, and biomarker discovery services. Colorado Computational, LLC provides the expertise you need at every stage your project.

Molecular Modeling & Computational Chemistry: Molecular docking, Small molecule database searching, Pharmacophore modeling, QSAR modeling, Computer-Aided Drug Design, Scaffold hopping, SAR Analysis, Cheminformatic tools development, Molecular dynamics, Modeling software recommendations and guidance for early stage groups.
Bioinformatics: Proteomics data analysis, Transcriptomic data analysis, DNA sequence analysis, Biomarker identification

CompChem Solutions

High quality computational chemistry services - on flexible, affordable terms
Based in Cambridge, UK, and established in 2004, CompChem Solutions has established a reputation for delivery of high quality, personalised computational chemistry & chemoinformatics services. Our international client base includes biotech companies (ranging from virtual companies through to mid-sized enterprises), charities, translational research groups and academics. Services offered include:

  • Virtual screening (both standard & fragment screening)
  • Protein homology modelling
  • Assistance with drug repurposing/polypharmacology approaches
  • Design of protein-protein interaction inhibitors
  • Library design
  • Predictive ADMET modelling

Digital Bio Pharm

  • DigitalBioPharm ltd is consulting company, working in the field of biomedicine.
  • Our main philosophy — IT-solutions usage in drug discovery and biotechnology.
  • Our services include: preclinical drug discovery, virtual prediction of molecular docking, QSAR, medical 3D animation, venture investments consulting and due dilligence.

DigitalBioPharm ltd - a Research and Development company, was founded to provide IT-solutions usage in drug discovery and biotechnology. Our team unites several IT and medicinal chemistry professionals worldwide. Andrey Voronkov, PhD, is CEO, founder of the company, has an experience in the field of development of anti-cancer small molecule drugs.

Gfree Bio, LLC

Gfree Bio, LLC s a computational structure-based design and modeling company based in the Pennsylvania Biotech Center of Bucks County. Gfree collaborates with other companies and academic institutions to develop tools for computer-aided drug design and pursue novel therapeutic targets. Gfree also provides modeling services and consulting.

Immunocure, LLC

Our company Immunocure Discovery Solutions based in India and in the US established to provide Computational chemistry and AI services for drug discovery. It was founded by a Computational chemistry Ph.D. graduate Dr. Ravikumar Muttineni who worked in Schrodinger for almost a decade and having 19+ years of drug discovery expertise. We are having a few clients in the US who are very happy with our results. Immunocure is a drug discovery services CRO company providing an end to end computational chemistry services, employing cutting-edge, in-house AI / ML / DL tools to create best-in-class lead candidates for our clients.

Molecular Forecaster Inc

Consultancy services in computational chemistry and drug design:

We are offering contract research and discovery consultancy through durable, cooperative relationships. We provide solutions in drug discovery such as virtual ligand screening, custom library design and lead optimization as well as develop new programs that would fit your needs. Your organization can benefit from our experience and expertise without making the investment in hiring and buying the required equipment.

We only use our own proprietary software so you don't have to worry about third-party licensing. We provide high level of protection and confidentiality for your data and never retain any IP on the molecules developed.

We are offering the following research contract services:

  • Virtual High-throughput screen of commercial or corporate libraries
  • Lead optimization
  • Selectivity profiling of compounds against several proteins
  • Selection and extraction of library through clustering techniques
  • Filtering and manipulation of large library
  • Virtual combinatorial library design
  • Creation of focused library based on your scaffolds
  • Scripts writing for easy automation of tasks
  • Web-based integration for company-wide deployment
  • Software can be modified or customized based on your specific needs
  • Feasibility studies on a specific system

Nano and Giga Solutions, Inc.

Modeling of processes, materials and devices:

  • Software development
  • Assistance in design of critical experiments for model validation
  • Development of research strategy in new areas of R & D activities including team building in existing locations or in new regions
  • Organization of workshops and set up brain storming sessions
  • Building R & D consortia and project networks
  • Assistance in business development by evaluation and trade of intellectual property

NovaData Solutions Ltd.

Cutting-edge computational chemistry and data analytic services:
Based in Oxford, UK, NovaData Solutions Ltd has established a reputation for producing high quality, project focussed computational chemistry and data analytic services. Our tailored approached when working with multi-nationals, SMEs, VC start-ups and academic groups ensures that project goals are met through the design of novel and realistic molecules. Our extensive experience across many therapeutic areas covers in silico small molecule design from Target validation to Candidate selection and includes:

  • Virtual screening and library design
  • Protein homology modelling
  • Structure- and ligand-based modelling
  • Protein-ligand analysis using quantum mechanics
  • Molecular simulation and molecular dynamics
  • Predictive ADMET modelling
  • Cheminformatics, QSAR and data analytics/management
  • Drug repurposing and polypharmacology approaches

Selvita -- Life Sciences Solutions

Product and solution provider for the pharmaceutical and biotechnology industry:

  • Drug discovery (target identification and modeling, Selvita Protein Modeling Platform, virtual screening, focused library design, lead optimization, in silico compound profiling).
  • Chemical synthesis (synthesis design, in vitro synthesis, software for synthesis optimalization).
  • IT for research (professional services, laboratory information management systems, drug targeting & repositioning).


SIMUNE is a company expert in atomistic simulations offering innovative products and services to serve the needs of leading R&D teams working in the development of new materials in a variety of applications for diverse sectors such as chemical, electronics, energy storage, automotive, biotech and other technological applications. We cooperate with industrial, research and academic customers in complex simulations challenges.

  • MATERIALS DESIGN: assistance in materials design to analyze specific properties of the materials or to solve specific challenges.
  • PROFESIONAL SUPPORT FOR "SIESTA" PROGRAM: assistance in all necessary steps to obtain a well-converged SIESTA and/or TranSIESTA calculation: compile the code, choose appropriate basis set and pseudopotential, set up the model system and select the specific parameters that define the SIESTA calculation.
  • SW DEVELOPMENT: development/integration of customized modules or to integrate a specific physical theory into a computational code.

Synsight SAS

Synsight is a privately held biotech company focused on the early stage of drug discovery, taking into account therapeutic and diagnostic aspects.
Specialized in molecular modeling, chemoinformatic and structural biology (NMR, microscopy), Synsight offers high quality services to improve and accelerate research of pharmaceutical and cosmetic industries. Its services can be integrated into more important research programs as a CRO such as protein design, diagnostic kit conception or drug discovery.

Wildcard Pharmaceutical Consulting

Computational Chemistry Consulting: Ligand and structure based computational chemistry consulting services for drug discovery projects.
Machine Learning Consulting: Machine learning and advanced data analysis for drug discovery and chemical research.
IT Services: Chemical databases and research IT services for drug discovery research and biotech.

Currently this page collects a seed list of consulting services that I personally came in contact with. However, with the help of CCL community, I hope to develop this area into a more extensive listing. Please send me your propositions and recommendations.

Modified: Thu Feb 24 04:18:37 2022 GMT
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