Papers matching “chemical space exploration” 83
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CREST—A program for the exploration of low-energy molecular chemical space2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more
573citations -
DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Martin Šícho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J. M. Béquignon, Gerard J. P. van Westen
40citations -
Exploration of the chemical reaction space through selectively accelerated reactive molecular dynamics without prior knowledge2022 Chemie Ingenieur Technik article Chemistry Advanced Physical and Chemical Molecular Interactions
Maxim Papusha, Chongxiang Huang, Johannes Kiecherer, Kai O. Leonhard
1citations -
Protein Engineering by Efficient Sequence Space Exploration Through Combination of Directed Evolution and Computational Design Methodologies2021 Protein Engineering other Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization
Subrata Pramanik, Francisca Contreras, Mehdi D. Davari, Ulrich Schwaneberg
13citations -
Protocells reproduce morphological and chemical signatures of early microfossils2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Physics and Astronomy Origins and Evolution of Life Open access
Louise Gillet de Chalonge, Kaitlin Field, Róisín Dignam, Maxime Coutant, Corentin Loron, Mark A. van Zuilen, +1 more
0citations -
Concept and development of a multimodal bioanalytic laboratory for the in-situ exploration of icy ocean worlds2026 Frontiers in Astronomy and Space Sciences article Physics and Astronomy Space Science and Extraterrestrial Life Open access
Atakan Tepecik, Marc Urbach, Paul Ohlig, Youssef Aboudrare, Aryan Aghababaei, Jacqueline Blok, +7 more
0citations -
Correlation Network Analysis for Amino Acid Identification in Soil Samples With the ORIGIN Space-Prototype Instrument2022 Frontiers in Astronomy and Space Sciences article Physics and Astronomy Planetary Science and Exploration Open access
Loraine Schwander, N. F. W. Ligterink, Kristina A. Kipfer, Rustam Lukmanov, Valentine Grimaudo, Marek Tulej, +7 more
2citations -
Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids2025 Journal of Cheminformatics article Chemistry Mass Spectrometry Techniques and Applications Open access
Sarah Szwarc, Adriano Rutz, Kyungha Lee, Yassine M. Mejri, Olivier Bonnet, Hazrina Hazni, +18 more
7citations