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Publication search results
found 1,429 matches
- 2024
- Maryam Astero, Juho Rousu:
Learning symmetry-aware atom mapping in chemical reactions through deep graph matching. J. Cheminformatics 16(1): 46 (2024) - Sadjad Fakouri Baygi, Dinesh Kumar Barupal:
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra. J. Cheminformatics 16(1): 8 (2024) - Alexander S. Behr, Hendrik Borgelt, Norbert Kockmann:
Ontologies4Cat: investigating the landscape of ontologies for catalysis research data management. J. Cheminformatics 16(1): 16 (2024) - Olivier Beyens, Hans De Winter:
Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART). J. Cheminformatics 16(1): 23 (2024) - Michael Blakey, Samantha Kanza, Jeremy G. Frey:
Zombie cheminformatics: extraction and conversion of Wiswesser Line Notation (WLN) from chemical documents. J. Cheminformatics 16(1): 42 (2024) - Davide Boldini, Davide Ballabio, Viviana Consonni, Roberto Todeschini, Francesca Grisoni, Stephan A. Sieber:
Effectiveness of molecular fingerprints for exploring the chemical space of natural products. J. Cheminformatics 16(1): 35 (2024) - Klaudia Caba, Viet-Khoa Tran-Nguyen, Taufiq Rahman, Pedro J. Ballester:
Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors. J. Cheminformatics 16(1): 40 (2024) - Anna Carbery, Martin Buttenschoen, Rachael Skyner, Frank von Delft, Charlotte M. Deane:
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures. J. Cheminformatics 16(1): 32 (2024) - Paula Carracedo-Reboredo, Eider Aranzamendi, Shan He, Sonia Arrasate, Cristian R. Munteanu, Carlos Fernandez-Lozano, Nuria Sotomayor, Esther Lete, Humberto González Díaz:
MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products. J. Cheminformatics 16(1): 9 (2024) - Adrià Cereto-Massagué, Santiago Garcia-Vallvé, Gerard Pujadas:
Correction: DecoyFinder, a tool for finding decoy molecules. J. Cheminformatics 16(1): 24 (2024) - Lung-Yi Chen, Yi-Pei Li:
Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions. J. Cheminformatics 16(1): 11 (2024) - Alex K. Chew, Matthew Sender, Zachary Kaplan, Anand Chandrasekaran, Jackson Chief Elk, Andrea R. Browning, H. Shaun Kwak, Mathew D. Halls, Mohammad Atif Faiz Afzal:
Advancing material property prediction: using physics-informed machine learning models for viscosity. J. Cheminformatics 16(1): 31 (2024) - Maarten R. Dobbelaere, István Lengyel, Christian V. Stevens, Kevin M. Van Geem:
Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices. J. Cheminformatics 16(1): 37 (2024) - Ming Du, Xingran Xie, Jing Luo, Jin Li:
Meta-learning-based Inductive logistic matrix completion for prediction of kinase inhibitors. J. Cheminformatics 16(1): 44 (2024) - Tsuyoshi Esaki, Tomoki Yonezawa, Kazuyoshi Ikeda:
A new workflow for the effective curation of membrane permeability data from open ADME information. J. Cheminformatics 16(1): 30 (2024) - Anuj Gahlawat, Anjali Singh, Hardeep Sandhu, Prabha Garg:
CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm. J. Cheminformatics 16(1): 12 (2024) - Yaxin Gu, Yimeng Wang, Keyun Zhu, Weihua Li, Guixia Liu, Yun Tang:
DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles. J. Cheminformatics 16(1): 4 (2024) - Sébastien J. J. Guesné, Thierry Hanser, Stéphane Werner, Samuel Boobier, Shaylyn Scott:
Mind your prevalence! J. Cheminformatics 16(1): 43 (2024) - Jongmin Han, Youngchun Kwon, Youn-Suk Choi, Seokho Kang:
Improving chemical reaction yield prediction using pre-trained graph neural networks. J. Cheminformatics 16(1): 25 (2024) - Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko:
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition. J. Cheminformatics 16(1): 39 (2024) - Wei-Cheng Huang, Wei-Ting Lin, Ming-Shiu Hung, Jinq-Chyi Lee, Chun-Wei Tung:
Decrypting orphan GPCR drug discovery via multitask learning. J. Cheminformatics 16(1): 10 (2024) - Sabrina Jaeger-Honz, Karsten Klein, Falk Schreiber:
Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data. J. Cheminformatics 16(1): 28 (2024) - Matteo Krüger, Ashmi Mishra, Peter Spichtinger, Ulrich Pöschl, Thomas Berkemeier:
A numerical compass for experiment design in chemical kinetics and molecular property estimation. J. Cheminformatics 16(1): 34 (2024) - Jonghyun Lee, Dae Won Jun, Ildae Song, Yun Kim:
DLM-DTI: a dual language model for the prediction of drug-target interaction with hint-based learning. J. Cheminformatics 16(1): 14 (2024) - Soyeon Lee, Sunyong Yoo:
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism. J. Cheminformatics 16(1): 1 (2024) - Thomas E. Lockwood, Alexander Angeloski:
DGet! An open source deuteration calculator for mass spectrometry data. J. Cheminformatics 16(1): 36 (2024) - Derek Long, Liam Eade, Matthew P. Sullivan, Katharina Dost, Samuel M. Meier-Menches, David C. Goldstone, Christian G. Hartinger, Jörg S. Wicker, Katerina Taskova:
AdductHunter: identifying protein-metal complex adducts in mass spectra. J. Cheminformatics 16(1): 15 (2024) - Candida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli, Andrea Rosario Beccari:
"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases. J. Cheminformatics 16(1): 21 (2024) - Kamel Mansouri, José T. Moreira-Filho, Charles N. Lowe, Nathaniel Charest, Todd Martin, Valery Tkachenko, Richard S. Judson, Mike Conway, Nicole C. Kleinstreuer, Antony J. Williams:
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling. J. Cheminformatics 16(1): 19 (2024) - Lukasz Maziarka, Dawid Majchrowski, Tomasz Danel, Piotr Gainski, Jacek Tabor, Igor T. Podolak, Pawel M. Morkisz, Stanislaw Jastrzebski:
Relative molecule self-attention transformer. J. Cheminformatics 16(1): 3 (2024)
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