Martin Šícho

Leiden University — Netherlands

Computer Science · Physical Sciences

12h-index773citations35works3.82yr avg
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Research Topics

Computational Drug Discovery Methods(28), Machine Learning in Materials Science(7), Protein Structure and Dynamics(6), Metabolomics and Mass Spectrometry Studies(6), Pharmacogenetics and Drug Metabolism(5)

Publications35 total

Automated Parallel Synthesis Accelerates Virtual Screening Hit Discovery
2026Open Access
Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists
Journal of Chemical Information and Modeling·2025Open Access
TEMPL: A Template-Based Protein–Ligand Pose Prediction Baseline
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
TEMPL: A template-based protein-ligand pose prediction baseline
2025Open Access
Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design
Journal of Cheminformatics·2025· 6 citedOpen Access
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool
Journal of Cheminformatics·2024· 10 citedOpen Access
AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models
Journal of Chemical Information and Modeling·2024· 12 citedOpen Access
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
Molecular Informatics·2024· 1 citedOpen Access
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024· 1 citedOpen Access
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool
2024· 1 citedOpen Access
Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design
2024· 3 citedOpen Access
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024Open Access
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
2024· 1 citedOpen Access
The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challenge
SLAS DISCOVERY·2024· 17 citedOpen Access
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
2023· 1 citedOpen Access
DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space
Journal of Chemical Information and Modeling·2023· 32 citedOpen Access
openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge
2023Open Access
DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space
2023· 1 citedOpen Access
DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space
2023· 1 citedOpen Access
GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics
Journal of Cheminformatics·2021· 22 citedOpen Access
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Frequent Co-authors

Gerard J. P. van Westen(16), Daniel Svozil(15), Johannes Kirchmair(12), Andrius Bernatavicius(8), Conrad Stork(7), Sohvi Luukkonen(7), Christina de Bruyn Kops(6), Ya Chen(5), Helle W. van den Maagdenberg(5), Linde Schoenmaker(5), Olivier J. M. Béquignon(5), Antonius P. A. Janssen(5), Alan Kai Hassen(5), Mike Preuß(5), Xuhan Liu(4), M. Isabel Agea(4), Ivan Čmelo(4), David Sedlák(4), Petr Bartůněk(4), Wim Dehaen(3)