ConstruQt

High throughput quantum chemistry for molecular design

ConstruQt Diagram

ConstruQt is a molecular design tool that allows automated library-scale deployment of quantum chemical calculations:

  • Transforms molecular drawings into accurate 3D structures and energies of conformational, tautomeric and stereoisomeric space

  • Interactive visual navigation of the energies and structures

  • Contribute to the worlds largest repository of relevant molecules for chemical research. Fully open to all.

Advanced interactive display of molecular energy and structure

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Build multiple libraries to organize your projects

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Input SMILES or draw molecules

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ConstruQt Specifications

conformer_energy_histogram_SE

Most conformations are energetically accessible

Distribution of conformational relative energies (kcal/mol) of over 1.5 million molecules and 35 million conformations at the PM6 semi-empirical level contained in our Qontext database

conformer_UFF_vs_PM6_energy_vs_gibbs_energy_error

Classical Force Fields Are Unreliable

The energetic error between universal force field (UFF) relative energies and PM6 derived free-energies (kcal/mol) as a function of PM6 conformational relative energy. Notice the UFF error is upwards of 80% and increases as we move away from equilibrium

Why high throughput quantum chemistry?

  • ConstruQt provides a sea-change in accuracy and scope for molecular modeling
  • Moving away from alchemical rules-based prediction, ConstruQt computes molecular energies and electronic properties from fundamental physics
  • With quantum chemistry you get not just what is possible, but what is probable
  • ConstruQt allows the deployment of these vastly improved metrics at the scale that you are used to using with cheminformatics and classical mechanics force field calculations

The Engine

  • The core ConstruQt computational approach centers around cheminformatics management, classical mechanics initial guess and follow-on semi-empirical quantum chemical calculations for energy assessment
  • Density functional theory calculations can be launched as well.
  • ConstruQt is available as an API to connect to the ChemAlive AWS Supercomputer
  • With Dynamic scalability, ConstruQt can handle up to 500 unique molecules per minute per server (depending on size and rotational degrees of freedom)
  • The engine accepts SMILES as input and returns computed 3D data in SD format
  • Whether it be for your chemistry SaaS, on-line catalog or virtual library, the API delivers far more accurate data at unmatched speeds and accuracy.

Functionality

  • Conformations - Molecular shape is 70% of drug discovery and key to all follow-on calculations at more accurate levels. Legacy methods are unable to accurately predict molecular shape
  • Tautomers - Fundamental to acidity constants and binding affinities, you need to know which tautomer is most stable to understand your structure based determination
  • Diastereomers - Diastereomers can differ sharply in energy. When a set of stereoisomers can result from a reaction, ConstruQt can help you begin to identify which one is present. Follow-on calculations of optical rotation can further elucidate the chemical structure.
  • Micro-states - We can accurately predict protomers using automatic linear regression analysis (coming soon).

The Database

  • The ChemAlive postgreSQL database, Qontext, is built by chemists for chemists
  • The API additionally allows access to the largest repository of quantum chemical data maintained in the ChemAlive database
  • ConstruQt allows direct access to this high quality data by library or single molecule searching
  • Submissions to Qontext will contextualize molecular structure based on the computations requested.
  • Help us curate all of chemistry to advance research and development and mitigate resource waste.

Work with ConstruQt-API

You can deploy ConstruQt through its API on your own website or connected to your own tool

Disclaimers

Liability

IN NO EVENT WILL OUR LIABILITY ARISING OUT OF OR RELATED TO THE CONTRACT (WHETHER IN CONTRACT OR TORT OR UNDER ANY OTHER THEORY OF LIABILITY) EXCEED CHF 100.
IN NO EVENT WILL WE HAVE ANY LIABILITY TO YOU OR TO ANY THIRD PARTY FOR ANY LOST PROFITS OR REVENUES OR FOR ANY INDIRECT, SPECIAL, INCIDENTAL, CONSEQUENTIAL, COVER OR PUNITIVE DAMAGES HOWEVER CAUSED, WHETHER IN CONTRACT, TORT OR UNDER ANY OTHER THEORY OF LIABILITY, AND WHETHER OR NOT YOU OR THE THIRD PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. THE FOREGOING DISCLAIMER WILL NOT APPLY TO THE EXTENT PROHIBITED BY APPLICABLE LAW.

Privacy

ConstruQt connects to a single tenancy database fully owned and operated by ChemAlive. Molecules submitted by a user may be linked to that user to allow easy navigation of passed submissions, but this linkage is not publicly available. ChemAlive will collect and use data relating to the use and performance of our web application and API and will store all chemical data. We strongly suggest that no user submit intellectual property sensitive molecules to our API as their structure will be integrated within our database. If the submission of sensitive molecules should become necessary, please contact info@chemalive.com and we will arrange for a private database and engage in a side contract.  WE WAIVE ALL RESPONSIBILITY FOR BREACHES OF INTELLECTUAL PROPERTY SECURITY that may occur from the use of our web application or API – consider it as connected to an open database.