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Pharmacelera

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Sant Cugat del Valles, ES

About Pharmacelera

Computer-Aided Drug Design company developing disruptive computational chemistry solutions to increase the chemical diversity of your leads.

Pharmacelera is specialized in ligand-based drug design, where no information from the receptor (target) is required. Pharmacelera’s solutions PharmScreen and PharmQSAR... Show more »

Computer-Aided Drug Design company developing disruptive computational chemistry solutions to increase the chemical diversity of your leads.

Pharmacelera is specialized in ligand-based drug design, where no information from the receptor (target) is required. Pharmacelera’s solutions PharmScreen and PharmQSAR are based on more than 20 years of research at academia and use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations.

Our technology enables finding leads with higher accuracy and chemical diversity than traditional shape/structure-based solutions and increase pharmaceutical R&D productivity in consequence.

Publications

  • J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), T. Ginex (Univ. of Barcelona), O. Rabal (Applied Medicine Research Center), J. Oyarzabal (Applied Medicine Research Center), E. Herrero (Pharmacelera) , J. Luque (Univ. of Barcelona), “Hydrophobic similarity between molecules: Application to Three-Dimensional Molecular Overlays with PharmScreen”, oral presentation at CompChem Track in ACS Spring National Meeting, New Orleans (United States), March 2018
  • T. Ginex (Univ. Of Barcelona), J. Munoz-Muriedas (GSK), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), P. Cozzini (Univ. of Parma), F. J. Luque (Univ. of Barcelona), "Development and Validation of Hydrophobic Molecular Fields Derived from the Quantum Mechanical IEF/PCM-MST Solvation Models in 3D-QSAR". Journal Computational Chemistry. 2016, DOI: 10.1002/jcc.24305
  • T. Ginex (Univ. Of Barcelona), J. Munoz-Muriedas (GSK), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), P. Cozzini (Univ. of Parma), F. J. Luque (Univ. of Barcelona), "Application of the Quantum Mechanical IEF/PCM-MST Hydrophobic Descriptors to Selectivity in Ligand Binding". Journal of Molecular Modeling. 2016, DOI: 10.1007/s00894-016-2991-3
  • A. Klamt (Univ. of Regensburg), B. Mennucci (Univ. of Pisa), J. Tomasi (Univ. of Pisa), V. Barone (IPCF-CNR), C. Curutchet (Univ. of Toronto), M. Orozco (IRB), F.J. Luque (Univ. of Barcelona), “On the performance of continuum solvation methods. A comment on ‘Universal approaches to solvation modeling’”, Accounts of chemical research, 2009, DOI: 10.1021/ar800187p
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Our Services (11)


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Computational Chemistry

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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Drug Discovery PharmScreen PharmQSAR

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Computer Aided Drug Design

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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Drug Discovery PharmScreen PharmQSAR

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Hit Identification

Price on request

Virtual Screening for hit/lead identification in molecular libraries (ZINC, eMolecules, proprietary libraries, custom libraries...) that finds leads with higher accuracy and chemical diversity than other existing solutions, since we use chemotype-agnostic molecular modeling algorithms. PharmScreen uses accurate 3D molecular... Show more »

Virtual Screening for hit/lead identification in molecular libraries (ZINC, eMolecules, proprietary libraries, custom libraries...) that finds leads with higher accuracy and chemical diversity than other existing solutions, since we use chemotype-agnostic molecular modeling algorithms. PharmScreen uses accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, rather than using traditional shape/structure-based characteristics. Such technology derives from the research of Professor Javier Luque (h-index 67) at the University of Barcelona.

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PharmScreen

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Computational Drug Discovery

Price on request

Virtual Screening for hit/lead identification in molecular libraries (ZINC, eMolecules, proprietary libraries, custom libraries...) that finds leads with higher accuracy and chemical diversity than other existing solutions, since we use chemotype-agnostic molecular modeling algorithms. PharmScreen uses accurate 3D molecular... Show more »

Virtual Screening for hit/lead identification in molecular libraries (ZINC, eMolecules, proprietary libraries, custom libraries...) that finds leads with higher accuracy and chemical diversity than other existing solutions, since we use chemotype-agnostic molecular modeling algorithms. PharmScreen uses accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, rather than using traditional shape/structure-based characteristics. Such technology derives from the research of Professor Javier Luque (h-index 67) at the University of Barcelona.

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PharmScreen

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QSAR Studies

Quantitative Structure-Activity Relationship Studies
Price on request

3D Quantitative Structure-Activity Relationship (QSAR) studies that better predict key molecular properties of compounds and identify relevant areas of the molecule that contribute positively / negatively to these properties. Our tool PharmQSAR uses accurate 3D molecular descriptors that combine hydrophobic, electrostatic and... Show more »

3D Quantitative Structure-Activity Relationship (QSAR) studies that better predict key molecular properties of compounds and identify relevant areas of the molecule that contribute positively / negatively to these properties. Our tool PharmQSAR uses accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, rather than using traditional shape/structure-based characteristics. Such technology derives from the research of Professor Javier Luque (h-index 67) at the University of Barcelona.

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PharmQSAR

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Computational Modeling

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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Lead Identification and Validation

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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Computer-Aided Design (CAD)

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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Computational Lead Optimization

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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Hit to Lead and Lead Optimization

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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Chemoinformatics

Price on request

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using... Show more »

Computer-Aided Drug Design services based on proprietary technology that finds / optimizes leads with higher accuracy and chemical diversity than other existing solutions. Our molecular modelling algorithms use accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations, derived from the research of Professor Javier Luque (h-index 67) at the University of Barcelona. Our computational chemistry services include but are not limited to:

  • Virtual screening for hit identification in molecule libraries (ZINC, eMolecules, proprietary libraries, custom libraries...)
  • 3D QSAR analysis
  • Lead repurposing for other targets
  • Fragment screening
  • Selectivity evaluation of hits for target / anti-target

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