Nils Weskamp

Boehringer Ingelheim (Germany) — Germany

Computer Science · Physical Sciences

14h-index1.3kcitations29works0.02yr 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(20), Protein Structure and Dynamics(11), Machine Learning in Materials Science(7), Bioinformatics and Genomic Networks(5), Enzyme Structure and Function(4)

Publications29 total

Improving the Stability and Transferability of Effective ADMET Models by Adding Quantum Mechanical Descriptors
Journal of Chemical Information and Modeling·2026
Towards holistic Compound Quality Scores: Extending ligand efficiency indices with compound pharmacokinetic characteristics
Drug Discovery Today·2023· 14 cited
Extending ligand efficacy indices with compound pharmacokinetic characteristics towards holistic Compound Quality Scores
2023· 1 citedOpen Access
Benchmarking Molecular Feature Attribution Methods with Activity Cliffs
Journal of Chemical Information and Modeling·2022· 36 cited
Benchmarking molecular feature attribution methods with activity cliffs
2021· 1 citedOpen Access
Benchmarking molecular feature attribution methods with activity cliffs
2021· 4 citedOpen Access
Artificial intelligence in drug discovery: recent advances and future perspectives
Expert Opinion on Drug Discovery·2021· 418 citedOpen Access
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment
Journal of Chemical Information and Modeling·2021· 85 citedOpen Access
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment
2020· 12 citedOpen Access
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment
2020Open Access
Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog
Molecular Informatics·2016· 1 cited
Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications
Journal of Chemical Information and Modeling·2015· 11 citedOpen Access
APPLICATIONS OF CHEMINFORMATICS IN PHARMACEUTICAL RESEARCH
2013
SAR Matrices: Automated Extraction of Information-Rich SAR Tables from Large Compound Data Sets
Journal of Chemical Information and Modeling·2012· 57 cited
Exploration of Structure−Activity Relationship Determinants in Analogue Series
Journal of Medicinal Chemistry·2009· 32 cited
Merging chemical and biological space: Structural mapping of enzyme binding pocket space
Proteins Structure Function and Bioinformatics·2008· 39 citedOpen Access
Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices
Journal of Medicinal Chemistry·2008· 153 cited
Functional Classification of Protein Kinase Binding Sites Using Cavbase
ChemMedChem·2007· 77 cited
Effiziente Algorithmen zur Musterentdeckung in strukturierten Objekten mit Anwendungen im strukturbasierten Wirkstoffdesign
Publikationsserver (Universitat Marburg)·2007· 1 citedOpen Access
Graph Alignment: Fuzzy Pattern Mining for the Structural Analysis of Protein Active Sites
Proceedings of ... IEEE International Conference on Fuzzy Systems·2007· 2 cited
page 1 of 2Next →

Frequent Co-authors

Eyke Hüllermeier(10), G. Klebe(9), Daniel Kühn(8), José Jiménez-Luna(7), Miha Škalič(6), Gisbert Schneider(4), Andreas Teckentrup(3), Jürgen Bajorath(3), Lisa Peltason(2), Peter Haebel(2), Christofer S. Tautermann(2), Jens Markus Borghardt(2), Roland Pfau(2), Matthias Zentgraf(2), Achim Sauer(2), Francesca Grisoni(1), Mathias J. Wawer(1), Rajarajeswari Balasubramaniyan(1), Jörg Kämper(1), Stefan Schmitt(1)