1357913656560 1142e8fbae0d8bddccd2293c266abf54

Acellera Ltd

7 Orders Completed
Greater London, GB

About Acellera Ltd

Founded: 2006 Type: Privately Held Size: 1-10 employees

The mission of Acellera is “Towards computerized drug discovery”, where we aim to accelerate the transition from an in-vitro based drug discovery process towards an in-silico drug discovery process that it more scalable, rational and efficient.

History:Show more »

The mission of Acellera is “Towards computerized drug discovery”, where we aim to accelerate the transition from an in-vitro based drug discovery process towards an in-silico drug discovery process that it more scalable, rational and efficient.

History:
Founded in 2006, it was one of the first companies worldwide to leverage the use of novel accelerator processor technology. Its first commercial product, ACEMD, pioneered the use of graphical processing units (GPUs) for molecular simulations, and built workstations with supercomputer levels of performance.

Over the last 10 years, Acellera has focused on developing software and hardware
solutions that optimize the efficiency and throughput of molecular dynamics simulations. Today, Acellera is one of the main simulation-based companies in the market of computational chemistry.
Acellera was created with a clear international vocation and is aimed at a global market segment, with a special focus in Europe for historic and strategic reasons.

Status:
Currently, the company has clients in different segments, distributed mainly in Europe though it has clients (and resellers) in the USA, China and Japan.
The company headquarters are in London, the R&D centre is in Barcelona.
Acellera is a technological SME providing solutions to 10 of the top 50 pharmaceutical companies and is actively collaborating with several of the top 10 Pharma.

Click. Compute. Discover.
With PlayMolecule, Acellera aims to democratise the use of complex protocols and algorithms to computational chemist, medicinal chemist and chemist providing a unique platform focusing in the drug discovery process using state-of-the-art predictive applications based on simulations, machine learning and computations.

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Diversity Certificates

Small business

Our Services (13)


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Off-Target Drug Effects

Price on request

Fast prediction of the interaction between a set of ligands and major human biological and signaling pathways (KEGG and Reactome databases) using state-of-the-art self-normalizing neural networks. Main use for repurposing, deorphaning, off target prediction.

All simulations are run on Acellera infrastructure. CDA can be... Show more »

Fast prediction of the interaction between a set of ligands and major human biological and signaling pathways (KEGG and Reactome databases) using state-of-the-art self-normalizing neural networks. Main use for repurposing, deorphaning, off target prediction.

All simulations are run on Acellera infrastructure. CDA can be signed upon customer needs. All IP generated during a service (results of the simulations) is property of the customer.

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PlayMolecule all Off Target Effect Detection Drug Discovery all PlayMolecule Show 6 more tags Show less

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Structure-Based Drug Design

Price on request

Determine binding hotspots (catalytic, allosteric and hidden sites)  on your target using mixed-solvent molecular dynamics simulations in presence of small probes such as benzene, isopropanol or imidazol. Cryptoscout runs simulations on your protein in a mixture with small probes that scan the protein surface to predict cryptic sites and druggable cavities.

Determine binding hotspots (catalytic, allosteric and hidden sites)  on your target using mixed-solvent molecular dynamics simulations in presence of small probes such as benzene, isopropanol or imidazol. Cryptoscout runs simulations on your protein in a mixture with small probes that scan the protein surface to predict cryptic sites and druggable cavities.

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PlayMolecule all Structure Elucidation Drug Discovery all PlayMolecule Show 6 more tags Show less

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Hit to Lead and Lead Optimization

Price on request

Predict the absolute binding affinity (dG) of a set of ligands experimentally resolved or docked in a protein using a state-of-the-art neural network-based predictor, KDeep. Only known binders ligands can be evaluated by KDeep (for instance ligands after functional assays). KDeep has been succesfully used for the D3R Grand... Show more »

Predict the absolute binding affinity (dG) of a set of ligands experimentally resolved or docked in a protein using a state-of-the-art neural network-based predictor, KDeep. Only known binders ligands can be evaluated by KDeep (for instance ligands after functional assays). KDeep has been succesfully used for the D3R Grand challenge 4.

All simulations are run on Acellera infrastructure. CDA can be signed upon customer needs. All IP generated during a service (results of the simulations) is property of the customer.

 

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PlayMolecule all hit-to-lead Drug Discovery all PlayMolecule Show 6 more tags Show less

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Computational Drug Discovery

Price on request

Virtual Screening - Discriminate between binders and non binders. BindScope performs the re-ranking of a structural virtual screening of a library of compounds against your protein of interest using a neural-network-based predictor of binding. While ideally the HTS should be provided by the costumer, we can optionally run the... Show more »

Virtual Screening - Discriminate between binders and non binders. BindScope performs the re-ranking of a structural virtual screening of a library of compounds against your protein of interest using a neural-network-based predictor of binding. While ideally the HTS should be provided by the costumer, we can optionally run the virtual screening using our in-house docking tools. The algorithm will classify the ligands and rank them following their calculated probability (from 0 to 1) to bind the target. Useful after a virtual screening performed by docking, it allows to rescore and improve ligands ranking.

 

All simulations are run on Acellera infrastructure. CDA can be signed upon customer needs. All IP generated during a service (results of the simulations) is property of the customer.

 

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PlayMolecule all Hit Identification Drug Discovery all PlayMolecule Show 6 more tags Show less

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De Novo Drug Design

Price on request

De novo design of leads molecules. Generate novel compounds from a seed compound through generative shape-based neural network decoding.

Fast service, generates hundreds of molecules per second. Requires filter definition to select compounds of interest.

All simulations are run on Acellera infrastructure. CDA can... Show more »

De novo design of leads molecules. Generate novel compounds from a seed compound through generative shape-based neural network decoding.

Fast service, generates hundreds of molecules per second. Requires filter definition to select compounds of interest.

All simulations are run on Acellera infrastructure. CDA can be signed upon customer needs. All IP generated during a service (results of the simulations) is property of the customer.

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PlayMolecule all Lead Identification and Validation Drug Discovery all PlayMolecule Show 6 more tags Show less

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In silico Binding Assay

Price on request

Understand protein-ligand interactions with all atom resolution using our high-throughput molecular dynamics technology. Obtain binding poses, kinetics, binding affinities and binding pathways for your compounds of choice.

Understand protein-ligand interactions with all atom resolution using our high-throughput molecular dynamics technology. Obtain binding poses, kinetics, binding affinities and binding pathways for your compounds of choice.

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PlayMolecule all Computational Drug Discovery Drug Discovery all PlayMolecule Show 6 more tags Show less

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Fragment Screening

Price on request

Probe the binding properties of your fragment hits. Understand their binding pose, and affinity, as well as the specificity and selectivity of the interactions between the ligands and the target receptor.

The deliverables are:

  • Target conformational space study
  • Binding site discovery
  • Binding pose determination
    -... Show more »

Probe the binding properties of your fragment hits. Understand their binding pose, and affinity, as well as the specificity and selectivity of the interactions between the ligands and the target receptor.

The deliverables are:

  • Target conformational space study
  • Binding site discovery
  • Binding pose determination
  • Thermodynamics of binding, dG
  • Kinetics of binding, kon/koff
  • Video reports

This platform for small molecule discovery is unique in that it can assign binding site (including selectivity of binding and specificity of the intereaction), and pose (of binding and any metastable states) thanks to the simulation speeds we can obtain with Metrocubo, and the skills we are developing in data analysis. No other platform can give such complete data sets, which we can also help validate experimentally via NMR. This information can be invaluable for generating high affinity compounds for any target. In fact, there are many success stories in pharma relating the power of fragment based approaches for drug discovery.

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Molecular Dynamics Simulations

Price on request

On-demand molecular dynamics simulations service on our AceCloud infrastructure. Obtain up to a millisecond of molecular dynamics (MD) data using our patent-pending AceCloud compute infrastructure. Data analysis assistance is optional.
We prepare the inputs files, run the simulations and deliver the trajectories

On-demand molecular dynamics simulations service on our AceCloud infrastructure. Obtain up to a millisecond of molecular dynamics (MD) data using our patent-pending AceCloud compute infrastructure. Data analysis assistance is optional.
We prepare the inputs files, run the simulations and deliver the trajectories

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AceCloud

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Conformational Analysis

Price on request

Conformational Analysis & pocket detection

Determine the conformer space of biomolecule including small peptide, nucleic acid, carbohydrate or larger target protein in terms of their kinetic and thermodynamic fingerprints. Detect new pocket (allosteric, cryptic). Determine structures compatible with NMR data.

Conformational Analysis & pocket detection

Determine the conformer space of biomolecule including small peptide, nucleic acid, carbohydrate or larger target protein in terms of their kinetic and thermodynamic fingerprints. Detect new pocket (allosteric, cryptic). Determine structures compatible with NMR data.

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Equipment

Price on request

Metrocubo is a highly compact hardware-software solution for running GPU accelerated operations. That includes both molecular dynamics simulations and machine learning problems. Metrocubo GPU hardware delivers the highest teraflops per dollar ratio and offers your organization an efficient entry into the era of desktop... Show more »

Metrocubo is a highly compact hardware-software solution for running GPU accelerated operations. That includes both molecular dynamics simulations and machine learning problems. Metrocubo GPU hardware delivers the highest teraflops per dollar ratio and offers your organization an efficient entry into the era of desktop high-throughput molecular dynamics simulations and artificial intelligence. Can be customised on demand

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Molecular Modeling Software

Price on request

HTMD is a customizable molecular-specific programmable environment to prepare, handle, simulate, visualize and analyse molecular systems. HTMD is based on Python, so scientists can easily extend it to their needs. With HTMD is possible to do very complex protocols in just few lines.

In a single script, it is possible to plan an... Show more »

HTMD is a customizable molecular-specific programmable environment to prepare, handle, simulate, visualize and analyse molecular systems. HTMD is based on Python, so scientists can easily extend it to their needs. With HTMD is possible to do very complex protocols in just few lines.

In a single script, it is possible to plan an entire computational experiment, from manipulating PDBs, building, executing and analysing simulations, computing Markov state models, kinetic rates, affinities and pathways.

HTMD has been successfully used for FBDD, for GPCR ligand binding, Antibody structural analysis and more.

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High Performance Computing

Price on request
Request a quote for more information about this service.

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Software Development

Price on request
Request a quote for more information about this service.
Computational Drug Discovery Drug Discovery

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