Publications by authors named "Clemens Isert"

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Author Correction: Prospective de novo drug design with deep interactome learning.
Kenneth Atz, Leandro Cotos, Clemens Isert, Maria HÃ¥kansson, Dorota Focht

Nat Commun· January 2025

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PICKAPEP: An application for parameter calculation and visualization of cyclized and modified peptidomimetics.
Vanessa Erckes, Mattis Hilleke, Clemens Isert, Christian Steuer

J Pept Sci· December 2024

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Combining molecular design with semiempirical protein-ligand binding free energy calculation.
Michael Iff, Kenneth Atz, Clemens Isert, Irene Pachon-Angona, Leandro Cotos

RSC Adv· November 2024

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Prospective de novo drug design with deep interactome learning.
Kenneth Atz, Leandro Cotos, Clemens Isert, Maria HÃ¥kansson, Dorota Focht

Nat Commun· April 2024

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Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning.
Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider

RSC Adv· January 2024

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Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening.
David F Nippa, Kenneth Atz, Alex T Müller, Jens Wolfard, Clemens Isert

Commun Chem· November 2023

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Structure-based drug design with geometric deep learning.
Clemens Isert, Kenneth Atz, Gisbert Schneider

Curr Opin Struct Biol· April 2023

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Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity.
Clemens Isert, Jimmy C Kromann, Nikolaus Stiefl, Gisbert Schneider, Richard A Lewis

ACS Omega· January 2023

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Translating from Proteins to Ribonucleic Acids for Ligand-binding Site Detection.
Lukas Möller, Lorenzo Guerci, Clemens Isert, Kenneth Atz, Gisbert Schneider

Mol Inform· October 2022

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QMugs, quantum mechanical properties of drug-like molecules.
Clemens Isert, Kenneth Atz, José Jiménez-Luna, Gisbert Schneider

Sci Data· June 2022

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Δ-Quantum machine-learning for medicinal chemistry.
Kenneth Atz, Clemens Isert, Markus N A Böcker, José Jiménez-Luna, Gisbert Schneider

Phys Chem Chem Phys· May 2022

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