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Clemens Isert
Clemens Isert
AI Scientist @ VantAI
Verified email at vant.ai
Title
Cited by
Cited by
Year
Structure-based drug design with geometric deep learning
C Isert, K Atz, G Schneider
Current Opinion in Structural Biology 79, 102548, 2023
612023
QMugs, quantum mechanical properties of drug-like molecules
C Isert, K Atz, J Jiménez-Luna, G Schneider
Scientific Data 9 (1), 273, 2022
602022
Δ-Quantum machine-learning for medicinal chemistry
K Atz, C Isert, MNA Böcker, J Jiménez-Luna, G Schneider
Physical Chemistry Chemical Physics 24 (18), 10775-10783, 2022
342022
Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity
C Isert, JC Kromann, N Stiefl, G Schneider, RA Lewis
ACS omega 8 (2), 2046-2056, 2023
162023
Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning
C Isert, K Atz, S Riniker, G Schneider
RSC Advances 14 (7), 4492-4502, 2024
62024
QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets
RM Neeser, C Isert, T Stuyver, G Schneider, CW Coley
Chemical Data Collections 46, 101040, 2023
52023
Identifying opportunities for late-stage CH alkylation with high-throughput experimentation and in silico reaction screening
DF Nippa, K Atz, AT Müller, J Wolfard, C Isert, M Binder, O Scheidegger, ...
Communications Chemistry 6 (1), 256, 2023
4*2023
Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection
L Möller, L Guerci, C Isert, K Atz, G Schneider
Molecular Informatics 41 (10), 2200059, 2022
42022
Prospective de novo drug design with deep interactome learning
K Atz, L Cotos, C Isert, M Håkansson, D Focht, M Hilleke, DF Nippa, M Iff, ...
Nature Communications 15 (1), 3408, 2024
2*2024
Quantum Mechanics-based Geometric Deep Learning for Drug Discovery
C Isert
ETH Zurich, 2023
2023
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