Carles López
Computational Chemist
Barcelona, Catalonia, Spain
Summary
👤
Senior🎓
Top SchoolCarles López is a computational chemist with 8 years of experience building in silico solutions for structure-based drug discovery and targeted protein degradation. He designs and manages multi-project workflows that integrate molecular modeling, Monte Carlo simulations, and machine learning for ligand-based 2D screening. At Barcelona Supercomputing Center he developed FragPELE, a Python-based ligand-growing method now validated in JCIM and used in collaborative pharma projects. As a postdoc and current computational chemist at Nostrum Biodiscovery, he blends research leadership with hands-on implementation, supervising students and guiding CRISPR screening analyses. Based in Barcelona, he combines a PhD in computational biology with a pragmatic focus on turning novel algorithms into production-ready pipelines. A less obvious strength is his track record of porting academic methods into industry settings, accelerating real drug-discovery campaigns.
8 years of coding experience
1 year of employment as a software developer
Bachelor’s Degree, Ciencias biomédicas, general, Biomedical Science, Bachelor’s Degree, Ciencias biomédicas, general, Biomedical Science at Universitat Autònoma de BarcelonaMaster’s Degree, Bioinformática, Bioinformatics for Health Sciences, Master’s Degree, Bioinformática, Bioinformatics for Health Sciences at Universitat Pompeu FabraPhD, Biomatemática, bioinformática y biología computacional, PhD, Biomatemática, bioinformática y biología computacional at Universitat de Barcelona
Spanish, Catalan, English
Github Skills (16)
compounds10
prepare9
fragment9
simulations7
chemistry7
python5
modeling4
sampling4
molecular-simulation4
bash3
reinforcement-learning3
simulation3
virtual-screening3
drug-discovery2
molecule1
Programming languages (2)
Github contributions (5)
carlesperez94/frag_pele
Jan 2018 - Aug 2021
FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space
Contributions:6 releases, 375 commits, 53 PRs in 3 years 7 months
leaddrug-designfragmentin-silicodrug
carlesperez94/lib_prep
Sep 2019 - Mar 2021
Python package to analyse and prepare libraries of chemical compounds for molecular simulations.
Contributions:3 releases, 39 commits, 2 PRs in 1 year 5 months
chemistrypythonchemicalsimulationsmolecular
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