In-silico designed active
molecules for the cosmetic and
biotechnological industries

We use the most advanced
computational techniques to design cosmetic actives

Our innovative in-silico approach

A computational approach to the target-based discovery of hits and drug candidates, also known as in silico, is widely used in pharmaceutical programs. Nonetheless, the cosmetic sector still lags behind when it comes to adopting such technologies and developments in the design of cosmetic molecules.

Since 2022, In Silico Discovery has been developing a target-based in-silico approach for the efficient discovery of new active ingredients for the cosmetic and biotechnological industries using the most advanced computational techniques.

Our target cells

We have initially focused our target selection on the keratinocyte stem cell population present in the germinative layer of the epidermis, known to be key in the skin homeostasis.

We plan to expand our approach to other cells such as Merkel, Langerhans, and melanocytes, as well as their synaptic contacts with intraepidermal free nerve endings.

insilico computationaldesign oursolutions

Company portfolio:
Active molecules for specific targets


Computational design of active molecules

The computational design of potential active ingredients in cosmetics and biotechnology is achieved through a solid technological partnership with Nostrum Biodiscovery. 

The joint venture with Nostrum Biodiscovery gives us access to High Performance Computing capabilities and the most advanced in-silico technologies.

Nostrum Biodiscovery is a highly specialized company providing tailored services and cutting-edge in-silico technologies to biopharmaceutical and biotechnology companies, CROs and academia so they can perform rational drug design.

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We offer unique in-silico packages consisting of a list of potential active ingredients prioritized by their computational binding properties against our selected targets.


We do our own target selection, prioritization, bibliography and patent search, and our own computational approach design.

Once the target is selected the molecular modelling of the protein is performed using both proprietary and third-party technologies and the best in silico approach to modulate the target is designed. Some of the Nostrum Biodiscovery technologies are described below.

Our discoveries are protected by Trade Secret.

insilico computational design protein


A comprehensive software solution encompassing molecular modelling in Drug Discovery and Enzyme Engineering with Bioinformatics and Artificial Intelligence packages. It is an accurate and fast technique that explores ligand binding while accounting for protein flexibility.

Artificial Intelligence

The Artificial Intelligence section combines the simulation data with a number of 2D/3D molecular descriptors and fingerprints to predict various ligand properties and hence accelerate the drug design process.


A protein-protein docking algorithm that uses electrostatics, desolvation energy and a limited van der Waals contribution to score rigid-body docking poses.


It is a novel and unique chemistry virtual compound library built with synthetic chemical knowledge with the purpose of complementing the chemistry available in current catalogues.


One of NBD’s core Structure-Based Drug Design technologies, that allows to perturb a binding site of a receptor of known 3D structure with the goal of generating alternative conformations for ensemble docking and virtual screening purposes.

Third-party Technologies

NBD is endowed with one of the most highly regarded platforms in the industry, the Schrödinger suite of programs, and counts with expertise in other non-proprietary software programs such as AMBER2020, GROMACS, AutoDock, rDock or Chemical Checker.

We offer new potential cosmetic active ingredients developed on solid scientific evidence and identified through a unique methodology

This in-silico approach based on a specific target, frequently used in the pharmaceutical industry, proves to be highly efficient in the early stages of active ingredients identification, speeding up discovery and avoiding the waste of precious experimental resources, which can be used on key experiments instead.

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Our experts are the best in their field

In Silico Discovery

José María García Antón, PhD. President.
Recognized entrepreneur and one of the greatest cosmetics experts in Spain, a sector to which he has dedicated more than 30 years.

PhD in biochemistry, he began his career at the CSIC in Barcelona. In 1987, he left the CSIC to create the company Lipotec, S.A (1988-2012). During these years, he consolidated a group of innovative technology companies: DiverDrugs, S.L., LipoFoods, GP Pharma, BCN Peptides, in the pharmaceutical and food fields and a cosmetic final product company, Prima Derm, S.L. In2015, he founded the companies LipoTrue, S.L.,and Deep Blue Sea Enterprises, S.L, and acquires the majority of shares of Agrenvec, S.L. Finally, in 2021 founds In Silico Discovery, S.L.


Francisco Moreno, PhD. CEO
+30 thirty years of experience in the field of technology assessment, technology transfer, innovation, entrepreneurship, competitive intelligence, strategic business analysis, and creation of biotechnology-based start-ups. Responsible, at the Botín Foundation, for establishing several new programs focused on early biomedical research. Overall, he has negotiated the transfer of more than 70 licenses from academic institutions and has managed the creation of 20 new start-ups. Francisco has a degree in veterinary medicine and a PhD in Molecular Biology and Veterinary Medicine.


Enrique Jambrina, PhD. CSO
+ 15 years of experience in multinational pharma, mainly in early stages of drug development and new target identification (Senior Research Scientist at Eli Lilly). Strong expertise enabling flow scheme assays such as functional assays for GPCRs, Ion channels and enzymes, both, internally and through external collaborations, supporting hit, lead and candidate identification phases. Skilled in the search and evaluation of innovative knowledge and technologies. Enrique has a degree in Biological Science and a PhD in Biological Science.

Nostrum Biodiscovery

Modesto Orozco, PhD. Full Professor at UB and group leader.
Co-leads the R+D+i department regarding scientific matters. He is a senior scientist with one of the most outstanding track records worldwide in the theoretical chemistry area. He has been honoured with different national and international awards and recognitions and such as an Advanced ERC Grant.


Victor Guallar, PhD. ICREA. Professor and group leader.
Co-leads the R+D+i department regarding technology matters. He is ICREA professor at the Barcelona Supercomputing Center since 2006, where he manages the Atomic and Electronic Protein Modeling group.


Lucía Díaz, PhD. Graduated in Chemistry from the University of Salamanca in 2005 with fi rst class honours. After one year as postgraduate fellow at ChemOvation company in Horsham (UK), working on the synthesis of new drugs for big pharmaceutical companies, she received a grant to join the Research Unit on BioActive Molecules (RUBAM) at CSIC in Barcelona, where she obtained her PhD in Medicinal Chemistry in 2011.


Dr. Chiara Pallara graduated in Chemistry and Pharmaceutical Technology from the University of Bologna in 2009. In 2016, she obtained her PhD in Biomedicine by the University of Barcelona (UB), finalizing her thesis in the Protein Interaction and Docking (PID) group at the Barcelona Supercomputing Center (BSC) led by Dr. Juan Fernández-Recio and focusing on several state-of-the-art molecular modeling techniques such as molecular dynamics, protein-protein docking, protein binding site predictions, protein structure modeling. From 2016 to 2019, Chiara worked in Iproteos, a biotechnology company specialized in the design of peptidomimetic drugs with high permeability across biological barriers.


If you have specific or further questions concerning our work, please feel free to contact us.

In Silico Discovery
C/ Coneixement, 3
08850 Gavà
Barcelona, Spain
Tel. +34 936 81 16 50


ISD has been at IFSCC 2023 Barcelona

We have shown our work around FGF at a  PODIUM presentation

ISD is on Cosmetic Design Europe

Access to the publication explaining our approach

ISD is on in-cosmetics connect

Access to our publication

ISD was at In-Cosmetics Barcelona

(March 28-30th, 2023)

insilico computational design peptide