• case-insensitive prefix search: default
  e.g., sig matches "SIGIR" as well as "signal"
• exact word search: append dollar sign ($) to word
  e.g., graph$ matches "graph", but not "graphics"
• boolean and: separate words by space
  e.g., codd model
• boolean or: connect words by pipe symbol (|)
  e.g., graph|network

Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.

found 124 matches

• 2023
• 
  Jackson J. Alcázar, Alessandra C. Misad Saide, Paola R. Campodónico:
  Reliable and accurate prediction of basic pK_a values in nitrogen compounds: the pK_a shift in supramolecular systems as a case study. J. Cheminformatics 15(1): 90 (2023)
• 
  Gil Alon, Yuval Ben-Haim, Inbal Tuvi-Arad:
  Continuous symmetry and chirality measures: approximate algorithms for large molecular structures. J. Cheminformatics 15(1): 106 (2023)
• 
  Kenza Amara, Raquel Rodríguez-Pérez, José Jiménez-Luna:
  Explaining compound activity predictions with a substructure-aware loss for graph neural networks. J. Cheminformatics 15(1): 67 (2023)
• 
  Ammar Ammar, Rachel Cavill, Chris T. A. Evelo, Egon L. Willighagen:
  PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity. J. Cheminformatics 15(1): 31 (2023)
• 
  Bongsung Bae, Haelee Bae, Hojung Nam:
  LOGICS: Learning optimal generative distribution for designing de novo chemical structures. J. Cheminformatics 15(1): 77 (2023)
• 
  Aileen Bahl, Celine Ibrahim, Kristina Plate, Andrea Haase, Jörn Dengjel, Penny Nymark, Verónica I. Dumit:
  PROTEOMAS: a workflow enabling harmonized proteomic meta-analysis and proteomic signature mapping. J. Cheminformatics 15(1): 34 (2023)
• 
  Benoit Baillif, Jason C. Cole, Ilenia Giangreco, Patrick McCabe, Andreas Bender:
  Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations. J. Cheminformatics 15(1): 124 (2023)
• 
  Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny:
  MORTAR: a rich client application for in silico molecule fragmentation. J. Cheminformatics 15(1): 1 (2023)
• 
  Felix Bänsch, Christoph Steinbeck, Achim Zielesny:
  Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C₁₀E₄/water mixture with lamellar bilayer formation. J. Cheminformatics 15(1): 23 (2023)
• 
  Gerard Baquer, Lluc Sementé, Pere Ràfols, Lucía Martín-Saiz, Christoph Bookmeyer, José A. Fernández, Xavier Correig, María García-Altares:
  rMSIfragment: improving MALDI-MSI lipidomics through automated in-source fragment annotation. J. Cheminformatics 15(1): 80 (2023)
• 
  Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, B. van der Water, Gerard J. P. van Westen:
  Papyrus: a large-scale curated dataset aimed at bioactivity predictions. J. Cheminformatics 15(1): 3 (2023)
• 
  Andrew E. Blanchard, Debsindhu Bhowmik, Zachary R. Fox, John Gounley, Jens Glaser, Belinda S. Akpa, Stephan Irle:
  Adaptive language model training for molecular design. J. Cheminformatics 15(1): 59 (2023)
• 
  Kostas Blekos, Kostas Chairetakis, Iseult Lynch, Effie Marcoulaki:
  Principles and requirements for nanomaterial representations to facilitate machine processing and cooperation with nanoinformatics tools. J. Cheminformatics 15(1): 44 (2023)
• 
  Jim Boelrijk, Denice van Herwerden, Bernd Ensing, Patrick Forré, Saer Samanipour:
  Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data. J. Cheminformatics 15(1): 28 (2023)
• 
  Davide Boldini, Francesca Grisoni, Daniel Kuhn, Lukas Friedrich, Stephan A. Sieber:
  Practical guidelines for the use of gradient boosting for molecular property prediction. J. Cheminformatics 15(1): 73 (2023)
• 
  Parker Ladd Bremer, Gert Wohlgemuth, Oliver Fiehn:
  The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC-TOF MS metabolome samples. J. Cheminformatics 15(1): 66 (2023)
• 
  Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan:
  Cheminformatics Microservice: unifying access to open cheminformatics toolkits. J. Cheminformatics 15(1): 98 (2023)
• 
  Nathaniel Charest:
  Paths to cheminformatics: Q&A with Nathaniel Charest. J. Cheminformatics 15(1): 92 (2023)
• 
  Kexin Chen, Guangyong Chen, Junyou Li, Yuansheng Huang, Ercheng Wang, Tingjun Hou, Pheng-Ann Heng:
  MetaRF: attention-based random forest for reaction yield prediction with a few trails. J. Cheminformatics 15(1): 43 (2023)
• 
  Yangyang Chen, Zixu Wang, Lei Wang, Jianmin Wang, Pengyong Li, Dongsheng Cao, Xiangxiang Zeng, Xiucai Ye, Tetsuya Sakurai:
  Deep generative model for drug design from protein target sequence. J. Cheminformatics 15(1): 38 (2023)
• 
  Long Chen, Rining Wu, Feixiang Zhou, Huifeng Zhang, Jian K. Liu:
  HybridGCN for protein solubility prediction with adaptive weighting of multiple features. J. Cheminformatics 15(1): 118 (2023)
• 
  Jonghwan Choi, Sangmin Seo, Sanghyun Park:
  COMA: efficient structure-constrained molecular generation using contractive and margin losses. J. Cheminformatics 15(1): 8 (2023)
• 
  Michael A. Cunningham, Danielle Pins, Zoltán Dezso, Maricel Torrent, Aparna Vasanthakumar, Abhishek Pandey:
  PINNED: identifying characteristics of druggable human proteins using an interpretable neural network. J. Cheminformatics 15(1): 64 (2023)
• 
  Markus Dablander, Thierry Hanser, Renaud Lambiotte, Garrett M. Morris:
  Exploring QSAR models for activity-cliff prediction. J. Cheminformatics 15(1): 47 (2023)
• 
  Daniel Domingo-Fernández, Yojana Gadiya, Sarah Mubeen, David Healey, Bryan H. Norman, Viswa Teja S. S. Colluru:
  Exploring the known chemical space of the plant kingdom: insights into taxonomic patterns, knowledge gaps, and bioactive regions. J. Cheminformatics 15(1): 107 (2023)
• 
  Katharina Dost, Zac Pullar-Strecker, Liam Brydon, Kunyang Zhang, Jasmin Hafner, Patricia J. Riddle, Jörg S. Wicker:
  Combatting over-specialization bias in growing chemical databases. J. Cheminformatics 15(1): 53 (2023)
• 
  Prasannavenkatesh Durai, Sue Jung Lee, Jae Wook Lee, Cheol-Ho Pan, Keunwan Park:
  Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors. J. Cheminformatics 15(1): 86 (2023)
• 
  Thomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann:
  Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation. J. Cheminformatics 15(1): 49 (2023)
• 
  Zachary Fralish, Ashley Chen, Paul Skaluba, Daniel Reker:
  DeepDelta: predicting ADMET improvements of molecular derivatives with deep learning. J. Cheminformatics 15(1): 101 (2023)
• 
  Jakub Galgonek, Jirí Vondrásek:
  A comparison of approaches to accessing existing biological and chemical relational databases via SPARQL. J. Cheminformatics 15(1): 61 (2023)

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