Peter Schmidtke

Desert Institute For Spine Care — United States

Computer Science · Physical Sciences

21h-index4.7kcitations44works0.02yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Computational Drug Discovery Methods(15), Protein Structure and Dynamics(9), Immune Cell Function and Interaction(4), Enzyme Structure and Function(4), Biosimilars and Bioanalytical Methods(4)

Publications44 total

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information
Journal of Chemical Information and Modeling·2023· 94 citedOpen Access
Industry-Scale Orchestrated Federated Learning for Drug Discovery
Proceedings of the AAAI Conference on Artificial Intelligence·2023· 37 citedOpen Access
SDF format of Crystallography Open Database - April 2023
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
SDF format of Crystallography Open Database - April 2023
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Conformal efficiency as a metric for comparative model assessment befitting federated learning
Artificial Intelligence in the Life Sciences·2023· 5 citedOpen Access
Industry-Scale Orchestrated Federated Learning for Drug Discovery
arXiv (Cornell University)·2022· 10 citedOpen Access
MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information
2022· 24 citedOpen Access
Conformal efficiency as a metric for comparative model assessment befitting federated learning
2022· 4 citedOpen Access
Development of an Automatic Pipeline for Participation in the CELPP Challenge
International Journal of Molecular Sciences·2022· 3 citedOpen Access
Extracting Atomic Contributions to Binding Free Energy Using MolecularDynamics Simulations with Mixed Solvents (MDmix)
Current Drug Discovery Technologies·2021· 11 citedOpen Access
Accurate Representation of Protein-Ligand Structural Diversity in the Protein Data Bank (PDB)
International Journal of Molecular Sciences·2020· 8 citedOpen Access
Halogens in Protein–Ligand Binding Mechanism: A Structural Perspective
Journal of Medicinal Chemistry·2019· 185 cited
Identification and Characterization of a Secondary Sodium-Binding Site and the Main Selectivity Determinants in the Human Concentrative Nucleoside Transporter 3
Molecular Pharmaceutics·2017· 11 cited
Dynamic undocking and the quasi-bound state as tools for drug discovery
Nature Chemistry·2016· 92 cited
11th German Conference on Chemoinformatics (GCC 2015)
Journal of Cheminformatics·2016· 1 citedOpen Access
Faculty Opinions recommendation of Principles and applications of halogen bonding in medicinal chemistry and chemical biology.
Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature·2014
Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules
Journal of Chemical Information and Modeling·2014· 18 cited
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
PLoS Computational Biology·2014· 632 citedOpen Access
Fuzzy context specific matched molecular pairs
Journal of Cheminformatics·2014Open Access
Surface expression and genotypes of Toll-like receptors 2 and 4 in patients with juvenile idiopathic arthritis and systemic lupus erythematosus
Pediatric Rheumatology·2013· 48 citedOpen Access
page 1 of 3Next →

Frequent Co-authors

Xavier Barril(11), Fred Zepp(8), Claudius U. Meyer(6), Lewis Mervin(6), Noé Sturm(6), Lukas Friedrich(6), Adam Zalewski(6), Martijn Oldenhof(6), Jaak Simm(6), Ádám Arany(6), Yves Moreau(6), Hugo Ceulemans(6), Daniel Álvarez-García(5), Wouter Heyndrickx(5), Ansgar Schuffenhauer(5), F. Javier Luque(4), Markus Knuf(4), Lina Humbeck(4), Ritsuya Niwayama(4), Arina Afanasyeva(4)