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Mine enhanced chemical space. Design superior candidates.

Pharmacelera is a privately owned company that develops and applies disruptive in-silico technology for rational drug design. The company was founded in 2015 and it currently employs a diverse team of computational engineers, computational chemists, medicinal chemists and bioinformaticians.

Barcelona is becoming an important technology hub. It hosts the annual Mobile World Congress and several industrial and academic research entities such as the Polytechnic University of Catalonia and the Barcelona Supercomputing Center are based in the city. Part of the leading team at Pharmacelera comes from this ecosystem and the founders are experts in High-Performance Computing (HPC) and software development.

Besides, different research entities and scientific parks in the area accommodate several computational chemistry academic groups and companies. The Computer Aided Drug Design (CADD) methodology applied at Pharmacelera is based on the top-notch research of Professor Javier Luque. Dr. Luque is the Director of the Computational Biology and Drug Design Group at University of Barcelona. He has an h-index 69 and he is the Scientific Director at Pharmacelera. Pharmacelera’s uniqueness and know-how emerges from the union of these two scientific areas: HPC and CADD.

IN SILICO DRUG DESIGN

Drug Discovery efficiency has been continuously dropping in the last 20 years. CADD has been established as a robust methodology to revert such trend. New methodologies and algorithms are constantly proposed by the scientific community to tackle different problems associated to different parts of the whole drug discovery process.

In-silico methods pretend to describe biology via mathematical models. The more accurate and complex these models are, the higher computational resources they consume. Therefore, merging the expertise on HPC with CADD is a relevant step to achieve a good description of natural processes at an affordable cost.

PHARMACELERA’S EXPERTISE

The use of molecular interaction fields is a well-known and validated methodology to describe molecules in an atomistic-agnostic perspective. The electrostatic, steric and hydrophobic field components in 3D are the main factors that determine ligand-receptor interactions.

Case Study : Biotech Company

PHARMACELERA’S EFFICIENT NEW METHODOLOY

Due to the hybrid HPC/CADD nature of the company, Pharmacelera has been able to derive a cutting-edge methodology that describes all relevant 3D molecular field components at high accuracy level and affordable computational cost to mine enhanced chemical space. 3D molecular fields of ligand libraries are calculated at semi-empirical Quantum Mechanics (QM) level. For instance, Hydrophobic contribution has been described as crucial when accounting for ligand - receptor interactions, and it has a clear correlation towards concepts such as druggability.

Pharmacelera’s methodology has been published in peer-reviewed scientific journals, and the company has several success stories occurred through our interaction with different drug discovery projects within biotechnological and pharmaceutical organizations.

APPLICATIONS

Standard CADD methods rely on an inaccurate description of such components due to the associated high computational costs. In particular, the hydrophobic component is usually neglected, and both steric and electrostatic components are described at low computational/accuracy level.

• Development and validation of hydrophobic molecular fields from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR”, Journal of Computational Chemistry (JCC), January 2016 (Co-signed by GSK)

• “Application of the Quantum Mechanical IEF/PCM-MST Hydrophobic Descriptors to Selectivity in Ligand Binding”, Journal of Molecular Modelling (JMM), June 2016 (Co-signed by GSK)

• “Development and Validation of Molecular Overlays Derived From 3D Hydrophobic Similarity with PharmScreen, April 2018 (Accepted for publication at Journal of Chemical Information and Modeling and presented at ACS National Meeting)

Our scientific publications

Pharmacelera’s more accurate chemotype-agnostic ligand description allows exploring an enhanced and unexpected chemical space. Having access to increased molecular diversity correlates with an increase of success probabilities to find New Chemical Entities (NCE) and drug candidates and claim Intellectual Property (IP). Pharmacelera contributes to accelerate the drug discovery funnel and improves the whole screening cascade from its inception.

Pharmacelera’s methodology has been compiled into two different modules, namely PharmScreen and PharmQSAR, that can be applied for Virtual Screening campaigns, Selectivity evaluation, QSAR analysis, Scaffold Hopping, Pharmacophore Generation, or Lead Repurposing.

Pl. Pau Vila, 1, Sector 1, Nucli C, 2nd floor 08039 Barcelona, Spain

contact@pharmacelera.com

Using our technology

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TECHNOLOGY ACCESS

Software Services

PharmScreen and PharmQSAR modules are available as SaaS and Corporate

Computational chemistry services using Pharmacelera’s cutting-edge technology

Software as a Service (SaaS)

Corporate

Computational chemistry/medicinal chemistry team executing the project

Best synergies with your Medicinal Chemistry and Screening

departments

Efficient project planning, executing and reporting

Flexibility according to type of organization and type of project

Cloud based approach

GUI via standard browser

No internal IT resources required

Fast, Secure, and Scalable

option

Pay per use

Run PharmScreen in your own IT equipment

Fixed annual license

IT support and regular updates

included