ConstruQt

Know your molecules better with accurate, high-throughout, quantum mechanics using ConstruQt

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Easily integrate scalable quantum mechanics into your virtual discovery pipeline

ConstruQt manages high volumes of molecular quantum chemical calculations with low latency, low error, and robust quality control achieving a scale commensurate with modern molecular libraries. ConstruQt produces datasets fit-to-purpose for advanced analytics including machine learning. Go beyond simple 2D informatics descriptors and enliven your digital chemistry with advanced quantum mechanical electronic descriptors.

Predict molecular properties with
pure physics and leave rules-based informatics behind

Improve molecule design with reliable 3D structures prioritized by accurate quantum chemical energies. If energy is the currency of physics, accurate energies allow you to know which structure is of most value. ConstruQt provides a modern physics quantum layer overlaid over re-imagined chemical enumerator algorithms that empowers you to quickly filter-out the most significant aspects of your chemistry. Augment your experimental data with dependable predicted properties, including analytics like NMR, UV-Vis and IR.

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Fully scalable on cloud resources - never wait in a queue again

Deploy thousands of molecular computations in minutes with success rates of >98%. Access millions of pre-computed molecules to lower costs and increase speed of further calculations. Scale to hundreds of core and achieve 500 molecules per minutes. Input by curl, post using our JSON-RPC API and obtain results via JSON format for facile integration into existing workflows.

Work with ConstruQt-API

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

Unmatched insight into the mysteries and subtilties of molecular properties

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Contribute to the world’s largest repository of relevant molecules for chemical research with quantum chemistry

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Submit lists of up to 10,000 SMILES at a time, the structural exploration is fully automated

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Control the extent of enumeration of your input molecules and select from a large set of pre-defined routines

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Extract powerful electronic descriptors and advanced features for feeding machine learning algorithms

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Use the ConstruQt API on your own website or connect directly to your own tool through our JSON-RPC API

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Contact ChemAlive about ConstruQt

For more details, trial licenses, pilot project, feature upgrades and contract research please get in touch

Try our ConstruQt Frontend Application

Frontend Interface is Unique to Digital Chemistry

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Advanced interactive display of molecular energy and structure with manipulable 3D rendering

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Build multiple libraries to organize your projects into chemical categories and specific libraries

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Input list of SMILES with copy/paste or draw molecules individually in a stylish interface

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Select enumeration level, routines and navigate nested data

ConstruQt Details

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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

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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 GCP Cluster
  • 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.

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.