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Holistic Quantum Mechanics Based Platform to Accelerate Drug Discovery

Project description

Novel platform for the prediction of candidate molecules for drug discovery

Drug discovery and development is a long process that takes approximately 15 years from the moment of molecular target discovery to market launch. The cost of new drug development reached an average of EUR 2.58 billion in 2015, and the increase is in part linked to the difficulty in finding the new molecular entities. Recently, the Spanish company Pharmacelera has developed proprietary software for drug discovery using novel molecular descriptors, enabling accurate predictions of the molecular properties of candidate molecules and increasing the success rate of leads identification. The main objective of the EU-funded PharmScreen2 project is to finalise the development of the platform in collaboration with industrial partners and prepare it for market introduction.


Drug discovery & development projects are long processes that take approximately 15 years from the moment a molecular
target is discovered to its market launch. During the past two decades, the costs of new drug development has increased
from €1 billion in 2000 to €2.58 billion in 2015.
The increase is due in part to the difficulty to find New Molecular Entities (NME) subject to be patented. Computer-aided
drug design (CADD) tools are used to perform virtual screening, design and the optimization of candidate molecules, but
they focus in single aspects of the molecule (e.g. activity or toxicity) giving a narrow view at each development stage of the
early drug discovery process, translating into expensive design cycles. The chemical space is very large and simple
therapeutic areas have already been explored, therefore, the quality of the data obtained with CADD solutions is low. Only
4% of NMEs will successfully make it from the initial discovery phase to launch.
To solve this problem, Pharamacelera has developed PharmScreen2, a unique and propiesoftware for drug discovery using novel
molecular descriptors that enables accurate predictions of molecular properties of candidate molecules, which thereby
increases the success rate of leads identification by 3x and will reduce the overall costs of drug design & development
processes by 25%. PharmScreen2 is the only software that integrates the capability of performing advanced simulations of
all the properties that are key in later drug discovery stages, such as activity, absorption, distribution, metabolism, toxicity
(ADME-Tox) giving a holistic view. PharmScreen2 can analyse behaviors of new candidate molecules, predict the
compounds’ performance in later stages and identify undesired effects early.
The main objective of this project is to finalise the development of PharmScreen2, PoC with industrial partners and prepare the
new PharmScreen2 from market. Pharmacelera estimates a total market size of 5.3 billion by 2023.

Call for proposal


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Net EU contribution
€ 958 702,50
08173 Saint Cugat Del Valles Barcelona

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The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed.

Este Cataluña Barcelona
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Total cost
€ 1 369 575,00