DrugTax is our new Python package and scientific paper! By A.J.Preto, Paulo C. Correia and Irina S. Moreira, DrugTax is a chemoinformatics tool that focuses on comprehensible and fast small molecule characterization for analysis and explainable Machine Learning. It can be found and easily installed from PyPI with the paper on the Journal of


SynPred, a novel Artificial Intelligence based tool to help unveil new drug combinations for cancer treatment has been published by GigaScience, of the Oxford Academic publishing group. By screening different cancer tissues, this tool helps uncover specific solutions that allow the usage of more adequate and less concentrated drugs for cancer treatment. This has a

Irina Moreira is now vice-president of  

Gromacs Workshop

We are hosting the  online event: Gromacs Wokshop – a collaboration between BioExcel and national europhc competence center.

New Book!

Our new book “Computational Design of Membrane Proteins” is out!  

VIRHOSTAI – virus-host interactome project driven by AI approved

Our project, VIRUSHOST AI, which has recently been approved, will make use of Artificial Intelligence to unveil virus-host interactome, under the scope of national funded COVID-19 projects, having been funded with 240.000 euros and 20.000 GPU hours. See the full news here: 

New Publication – Dopamine Receptors and Intracellular Partners

“Understanding the binding specificity of G-protein coupled receptors towards G-proteins and Arrestins: application to the dopamine receptor family” is our latest publication, check the publication at and the website at

HADDOCK workshop on information – driven modelling of biomolecular complexes

We are proud to announce that the workshop we are helping organise, on the scope of EJIBCE meeting: “HADDOCK workshop on information – driven modelling of biomolecular complexes”, taking place in Coimbra in the 18 and 19 of december 2019, has been credited with 0.76 UC by “Colégio de Biologia Humana e Saúde da Ordem

PhD Scholarships

We congratulate our collaborators Beatriz, Carlos and António for each winning a FCT scholarship!

COST actions

We are happy to announce that we are now part of two COST actions: CA17104 – New diagnostic and therapeutic tools against multidrug resistant tumors CA18240 – ADHEsion GPCR Network: Research and Implementation Set the path for future Exploration

Older News

10-02-2018: Our group’ name was changed to DDMD to better fit the current research projects.

25-01-2018: We have an open position for a postdoctoral fellow.

18-12-2017: Carlos, a master student at the lab, won a 7 weeks fellowship to Utrecht under the HPC program.

12-12-2017: We are editing a Special Issue “Modulation of protein-protein Interactions for Development of Effective Therapeutics – from a Joint Perspective of Experiment and Computation” for Current Topics of Medicinal Chemistry.

12-12-2017: The EJIBCE meeting is this year associated to the MOL2NET-03 International Conference Series on Multidisciplinary Sciences.

02-11-2017: A new chapter was accepted at Encyclopedia of Analytical Chemistry: “Computational tools for the structural characterization of proteins and their complexes from sequence-evolutionary data”

01-11-2017: EJIBCE2017 registration is now open.

02-10-2017: A new chapter was just published at Neuromethods.

19-09-2017: A new position for a researcher to join the group is open.

18-09-2017: We welcome Pedro Filipe, a new student in the lab.

15-09-2017: Antonio and Jose just defended their Master thesis, achieving a score of 20 out 20. Congratulations!

11-09-2017: We welcome Nicia Ferreira, a new Ph.D co-supervised in the lab.

06-09-2017: Check new Methods in Cell Biology chapter on GPCRs.

23-9-2017: Check a new paper describing HADDOCK performance in the D3R Grand Challenge 2 published at J Comput Aided Mol Des .

17-08-2017: Check our new Scientific Reports article describing SpotOn, a web server to identify and classify interfacial residues as Hot-Spots (HS) and Null-Spots (NS).

17-08-2017: Beatriz Bueschbell, a Trainee from Bonn University will join the lab on September 4th.

17-07-2017: The first paper by two master student’s, Antonio and Jose, is already online. Free available until September 9th in the link above.

09-06-2017: Applications to the 2017 Summer School in Computational Biology are now open.

06-04-2017: Our paper on IJMS is on the top 10% of all research outputs ever tracked by Altmetric.

01-03-2017: A new master student joined the lab.

01-03-2017: A new rotation student joined the lab.

27-12-2016: Our latest paper on IJMS has reached more than 500 views.

23-12-2016: Irina Moreira was selected to an oral presentation at Biophysical Society Meeting 2017.

21-12-2016: Jose Almeida was selected to an oral presentation at EJIBCE 2016.

18-07-2016: Three new collaborative papers were published recently.

01-07-2016: A new graduate student joined the lab.

07-06-2016: Two new masters students joined the lab.

27-11-2015: We have a new position for a researcher to joint the group.

30-10-2015: The third edition of EJIBCE will be held at Coimbra on December 18th.

07-10-2015: Giulia Morra, Irina Moreira and Ozge Sensoy were granted 1.100.000 CPU hours at CINECA by the ISCRA programme.

06-10-2015: IS moreira presented “Structural/energetic analysis of protein-based interactions: highlighting the electrostatics contribution” at the workshop: Multiple Faces of Biomolecular Electrostatics, USA, October, 12th-16th 2015.

08-09-2015: IS Moreira presented “Insights into the plasticity and adaptability of protein-protein interfaces” at the 25 th Intl. BIOMOS Symposium on Biomolecular Simulation, Ausserberg, September, 9th-11th 2015.

01-07-2015:  2015 Summer School in Computational Biology was held at Coimbra (Portugal), September 2-11, 2015. Check the link for more informations:

29-05-2015: Our recent review: “The role of water occlusion for the definition of a protein binding hot-spot” within the special issue “Protein Interfaces as targets in drug discovery” at CTMC is already online.

06-04-2015: We have recently published the paper of the new server to detect Hot-Spots at Protein-Protein and Protein-Nucleic Acid complexes. Please check:

04-04-2015: An experimental collaborative paper was accepted at Chemical Biology and Drug Design Journal.