ProtoQSAR: Contributions, Impact and Challenges in the ... · Training of ESRs on chemoinformatics...
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ProtoQSAR: Contributions, Impact and Challenges in the PROTECTED Project Context Stephen J. Barigye [email protected]
Transcript of ProtoQSAR: Contributions, Impact and Challenges in the ... · Training of ESRs on chemoinformatics...
ProtoQSAR: Contributions, Impact and Challenges in the PROTECTED Project Context
Stephen J. Barigye
The company
Founded: September 2012
Address: European Center of Innovative Companies, Technological Park
of Valencia (Spain)
Objective: computer estimation of properties of chemicals (very large
sectors: pharmacy, cosmetics, agro-chemistry, functional food, etc.)
www.protoqsar.com
The company
The company
Computational design
Regulatory toxicology
Chemoinformatics
Molecular modeling
REACH
BPR
ICH
CLP
Tecnology
Services
ProtoQSAR’s methodologies & services
Alternative methods
Minor organisms (bacteria, algae or fungi)
“In vitro" techniques (cell cultures, tissue portions)
“In silico" (computational) methods
Advantages/disadvantages of alternative methods
Correlation with Ethical/social Regulatory legal Industrial
Rapidity Economy human AEs* acceptance acceptance** regulatory use
In vivo LOW LOW HIGH LOW MEDIUM HIGH
In vitro MEDIUM MEDIUM MEDIUM HIGH MEDIUM MEDIUM
In silico HIGH HIGH MEDIUM HIGH HIGH LOW
*AEs = Adverse Effects
** i ) In silico models are completely acceptable if following the OECD principles
ii ) A limited liste of in vitro assays have been developed and are accepted by regulatory authorities
iii ) In vivo models are acceptable when other alternatives are not possible/reliable, and they are completely banned in EU in specific cases such as cosmetics
The team
Scientific team: Currently 10 people ( 5 Ph.D.’s).
> 15 years of activity (academic and industrial)
> 130 papers in scientific journals
> 50 scientific and technical meetings
The team
ProtoQSAR’s EU Projects
EU Environment LIFE Program, project “Computational tool for the assessment and substitution of
biocidal active substances of ecotoxicological concern” (COMBASE).
H2020-MSCA-RISE project “Exploiting protein complexes that induce cell death” (EPIC)
H2020-MSCA-ITN project “Protection against endocrine disruptors: detection, mixtures, health
effects, risk assessment and communication” (PROTECTED).
EU Interreg SUDOE project “Advanced web tools for promoting the application of nanotechnology
and the safe use of nanomaterials in the plastic sector” (NanoDesk).
H2020-SMEi project: “QSAR computational models' self-using platform for EC Regulation-REACH”
(QSAREACH).
H2020-FETOPEN project “Production of next generation peptidomimetics targeted towards
pannexins and connexins as novel therapeutics in the treatment of inflammatory cardiovascular,
hepatic and joint diseases” (PANACHE).
H2020-MSCA-IF-SE project “Computational 'eco-toxicity' assessment of pharmaceutical and
cosmetics materials, an approach towards a green and sustainable environment” (Eco-
CosmePharm).
Training of ESRs on chemoinformatics (QSAR model development) &modeling approaches (pharmacophores, docking, virtual screening):
A Ph.D. candidate, in collaboration with the University ofValencia. Expected completion date: July 2020
Secondments to ProtoQSAR - 3 ESRs, 4 months in total
Contribution to the Project
• Compiled Datasets (3) with > 5000 compounds with ED activity
• Computational models to predict AhR antagonism. One paper submitted (waiting foracceptance), two papers in process.
• Collaboration with laboratories in the EU specialized in the development of in vitroalternative methods in toxicology (GIGA-ULiège, QUB-Belfast).
• TA in several Masters programs (e.g. Master's Degree in Environmental Pollution, Toxicologyand Health).
• Participation in conferences on alternative methods in toxicology (ESTIV2018 – Berlin,CHEMCYS 2018 -Belgium)
Results and Outcomes
Impact on ProtoQSAR of EU projects
• ESRs have shared expertise with employees at ProtoQSAR allowing forcritical knowledge transfer
• Greater visibility of the company which has allowed for participations inother EU projects e.g. RISE, SEP, SMEi
• Collaborations in future projects with consortium members
Impact on ProtoQSAR
• Difficulty in attaining sufficient data for computational modeling in a timelymanner.
• Mobility issues with non-EU ESRs (e.g. VISAs).
• Specific issue in a SME: availability of time for educational purposes.
Challenges
ProtoQSAR SL
Parque Tecnológico de Valencia, Avda. Benjamín Franklin 12, Despacho 8
46980 Paterna (Valencia, Spain)
www. protoqsar.com / [email protected]
