Works matching DE "CHEMINFORMATICS"
Results: 750
Bridging Chemical Knowledge and Machine Learning for Performance Prediction of Organic Synthesis.
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- Chemistry - A European Journal, 2023, v. 29, n. 6, p. 1, doi. 10.1002/chem.202202834
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- Article
Effective feature construction by maximum common subgraph sampling.
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- Machine Learning, 2011, v. 83, n. 2, p. 137, doi. 10.1007/s10994-010-5193-8
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- Publication type:
- Article
Efficiently mining δ-tolerance closed frequent subgraphs.
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- Machine Learning, 2011, v. 82, n. 2, p. 95, doi. 10.1007/s10994-010-5215-6
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- Article
Learning to rank on graphs.
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- Machine Learning, 2010, v. 81, n. 3, p. 333, doi. 10.1007/s10994-010-5185-8
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- Publication type:
- Article
Graph kernels based on tree patterns for molecules.
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- Machine Learning, 2009, v. 75, n. 1, p. 3, doi. 10.1007/s10994-008-5086-2
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- Publication type:
- Article
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 5, p. 355, doi. 10.1007/s10822-022-00442-9
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- Publication type:
- Article
Progress on open chemoinformatic tools for expanding and exploring the chemical space.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 5, p. 341, doi. 10.1007/s10822-021-00399-1
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- Article
Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 5, p. 583, doi. 10.1007/s10822-018-0116-z
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- Article
Enabling drug discovery project decisions with integrated computational chemistry and informatics.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 287, doi. 10.1007/s10822-016-9988-y
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- Article
Computer-aided drug discovery research at a global contract research organization.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 309, doi. 10.1007/s10822-016-9991-3
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- Article
The evolution of drug design at Merck Research Laboratories.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 255, doi. 10.1007/s10822-016-9993-1
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- Publication type:
- Article
Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 293, doi. 10.1007/s10822-016-9994-0
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- Publication type:
- Article
Maximum common substructure-based Tversky index: an asymmetric hybrid similarity measure.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 7, p. 523, doi. 10.1007/s10822-016-9935-y
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- Publication type:
- Article
Lessons learned from the design of chemical space networks and opportunities for new applications.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 3, p. 191, doi. 10.1007/s10822-016-9906-3
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- Publication type:
- Article
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 12, p. 1087, doi. 10.1007/s10822-015-9882-z
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- Publication type:
- Article
Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 10, p. 937, doi. 10.1007/s10822-015-9872-1
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- Publication type:
- Article
Predicting targets of compounds against neurological diseases using cheminformatic methodology.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 2, p. 183, doi. 10.1007/s10822-014-9816-1
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- Publication type:
- Article
Count on kappa.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1049, doi. 10.1007/s10822-014-9759-6
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- Publication type:
- Article
Academic librarians at play in the field of cheminformatics: building the case for chemistry research data management.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 10, p. 975, doi. 10.1007/s10822-014-9777-4
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- Publication type:
- Article
A crystallographic perspective on sharing data and knowledge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 10, p. 1015, doi. 10.1007/s10822-014-9780-9
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- Publication type:
- Article
The Royal Society of Chemistry and the delivery of chemistry data repositories for the community.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 10, p. 1023, doi. 10.1007/s10822-014-9784-5
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- Article
Bigger data, collaborative tools and the future of predictive drug discovery.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 10, p. 997, doi. 10.1007/s10822-014-9762-y
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- Publication type:
- Article
Design, synthesis and experimental validation of novel potential chemopreventive agents using random forest and support vector machine binary classifiers.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 6, p. 631, doi. 10.1007/s10822-014-9748-9
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- Publication type:
- Article
An informatic pipeline for managing high-throughput screening experiments and analyzing data from stereochemically diverse libraries.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 5, p. 455, doi. 10.1007/s10822-013-9641-y
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- Article
Cheminformatics aspects of high throughput screening: from robots to models: symposium summary.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 5, p. 443, doi. 10.1007/s10822-013-9646-6
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- Article
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 203, doi. 10.1007/s10822-013-9639-5
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- Article
Scientific workflow systems: Pipeline Pilot and KNIME.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 7, p. 801, doi. 10.1007/s10822-012-9577-7
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- Article
Darwinian Docking.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 73, doi. 10.1007/s10822-011-9503-4
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- Article
Molecular simulation methods in drug discovery: a prospective outlook.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 81, doi. 10.1007/s10822-011-9506-1
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- Article
Silver threads.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 151, doi. 10.1007/s10822-011-9502-5
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- Article
Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 29, doi. 10.1007/s10822-011-9504-3
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- Article
Computational chemistry and cheminformatics: an essay on the future.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 47, doi. 10.1007/s10822-011-9501-6
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- Publication type:
- Article
The great descriptor melting pot: mixing descriptors for the common good of QSAR models.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 39, doi. 10.1007/s10822-011-9511-4
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- Article
Democratization of computational chemistry and Chem(o)informatics.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 27, doi. 10.1007/s10822-011-9491-4
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- Publication type:
- Article
Of possible cheminformatics futures.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 107, doi. 10.1007/s10822-011-9535-9
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- Publication type:
- Article
Design of a Fragment Library that maximally represents available chemical space.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 7, p. 611, doi. 10.1007/s10822-011-9461-x
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- Publication type:
- Article
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 6, p. 533, doi. 10.1007/s10822-011-9440-2
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- Publication type:
- Article
Combinatorial–computational–chemoinformatics (C<sup>3</sup>) approach to finding and analyzing low-energy tautomers.
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- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 6/7, p. 627, doi. 10.1007/s10822-010-9344-6
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- Publication type:
- Article
Comparative virtual screening and novelty detection for NMDA-Glycine<sub>B</sub> antagonists.
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- Journal of Computer-Aided Molecular Design, 2009, v. 23, n. 12, p. 869, doi. 10.1007/s10822-009-9304-1
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- Publication type:
- Article
Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines.
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- Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 629, doi. 10.1007/s10822-008-9194-7
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- Article
Editorial: Contributions by Wendy Warr.
- Published in:
- 2008
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- Publication type:
- Editorial
VEGA – An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming.
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- Journal of Computer-Aided Molecular Design, 2004, v. 18, n. 3, p. 167, doi. 10.1023/B:JCAM.0000035186.90683.f2
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- Publication type:
- Article
Book Review: Andrew R. Leach and Valerie J. Gillet. An Introduction to Chemoinformatics.
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- 2003
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- Publication type:
- Book Review
基于机器学习算法的食品污染物 神经毒性预测模型建立.
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- Modern Food Science & Technology, 2022, v. 38, n. 4, p. 216, doi. 10.13982/j.mfst.1673-9078.2022.4.0727
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- Publication type:
- Article
Anthelmintic activity of Piper sylvaticum Roxb. (family: Piperaceae): In vitro and in silico studies.
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- Clinical Phytoscience, 2018, v. 4, n. 1, p. 1, doi. 10.1186/s40816-018-0077-8
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- Publication type:
- Article
Cheminformatics Bioprospection of Sunflower Seeds' Oils against Quorum Sensing System of Pseudomonas aeruginosa.
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- Antibiotics (2079-6382), 2023, v. 12, n. 3, p. 504, doi. 10.3390/antibiotics12030504
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- Publication type:
- Article
БИБЛИОТЕЧНАТА ПРОФЕСИЯ ПРЕЗ 21 ВЕК - ОТ ПОДГОТОВКАТА ДО УСПЕШНАТА РЕАЛИЗАЦИЯ.
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- Management & Education / Upravlenie i Obrazovanie, 2023, v. 19, n. 3, p. 157
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- Article
A perspective on multi-target drug discovery and design for complex diseases.
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- Clinical & Translational Medicine, 2018, v. 7, n. 1, p. 1, doi. 10.1186/s40169-017-0181-2
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- Publication type:
- Article
MOLECULAR DOCKING AND BIOACTIVITY STUDIES OF COVALENT INHIBITORS TARGETING RDRP OF SARS-COV-2.
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- Rasayan Journal of Chemistry, 2022, v. 15, n. 4, p. 2666, doi. 10.31788/RJC.2022.1546638
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- Article
Selected Extended Papers of the 12<sup>th</sup> International Conference on Practical Applications of Computational Biology and Bioinformatics (PACBB).
- Published in:
- 2019
- By:
- Publication type:
- Editorial