CompChem on demand
‘CompChem on demand’ is a high value way for scientists to outsource computational chemistry work, one day at a time. The program gives customers access to Cresset’s computational chemistry expertise through flexible service days, which can be used any time within a year of purchase without a major project commitment. Customers benefit from expert CompChem resources and only pay for the days needed!
We understand that increasingly, the financial reality of drug discovery projects demands that scientists minimize costs while maximizing throughput and efficiency. By using our powerful and flexible on demand consulting service to supplement or replace traditional service agreements, you gain control of your cash flow with the ability to match your scientific needs to the financial situation of your workplace.
How does it work?
Simply purchase the number of service days you require and call on us to work for you any time within the next year. Each purchased service day includes eight hours of work that can be used flexibly for projects, consulting, advice and general computational chemistry support whenever you need it. Our highly experienced services team can cover a wide variety of tasks, make use of all commercially available Cresset software* and apply cutting edge in-house non-commercialized code and applications to work for you.
To access to CompChem on demand at a reduced daily rate, you have the opportunity to purchase a block of CompChem days to use throughout the next 12 months.
What can you expect from a CompChem day?
Initially you will have a brief consultation with program head and Director of Consulting Services, Dr. Martin Slater, who will discuss your work and establish a timeline. The more time we have to work for you the greater the output, however, we can get more done in a day than you think. Take a look at the list below for some ideas of what your CompChem can do for you in day:
- A conformation search and a 3D alignment to a given 3D template.
- Initial SAR analysis.
- Conformational analysis of a 2D structure.
- Generation of a plausible 3D alignment template from 3 or more 2D structures.
- Creation of concise list of new ideas for your project using Spark.
- Analysis of a protein-ligand complex.
- Extraction of related sequences and X-ray structures from the PDB and a 3D alignment.
- Iterative de-novo design and/or scaffold-hopping from a given 3D template.
- Initial Peptidomimetic – protein-protein interaction ligand design from a given template.
- Annotated hand sequence alignment from a parent/target sequence to a family.
- Initial analysis of a protein family for feasibility of a targeted library design.
- Simple 3D-QSAR analysis on an SAR series against a given 3D template.
- Optimization of a bound fragment into a larger molecule – guided by protein excluded volume.
- Optimization of chemistry geometry to join two bound fragments – guided by protein excluded volume.
- And much more!
Not sure how many days you need? Contact us with your requirements and we’ll use our experience with past projects to help you estimate. If your project looks like it’s growing, we’ll be happy to prepare a detailed quote for the expansion at any time at no cost to you.
*Additional computational support of projects, such as carrying out virtual screening using Cresset’s Blaze service, will incur an additional charge.