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1. Looking back, but not in anger: My view of the history and future of chemical information
by Zass, Engelbert
ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 57 - 80
Conference Proceeding
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2. Full Text Mining Public Domain Data to Develop Selective DYRK1A Inhibitors
by Henderson, Scott H and Sorrell, Fiona and Bennett, James and Hanley, Marcus T and Robinson, Sean and Hopkins Navratilova, Iva and Elkins, Jonathan M and Ward, Simon E
ACS medicinal chemistry letters, ISSN 1948-5875, 08/2020, Volume 11, Issue 8, pp. 1620 - 1626
selectivity | chemoinformatics | DYRK1A | polypharmacology
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3. Mathematical chemistry and chemoinformatics
: structure generation, elucidation, and quantitative structure-property relationships
by Kerber, Adalbert and Laue, Reinhard and Rücker, Christoph and Schymanski, Emma, 1980 and Meringer, Markus
2014, ISBN 9783110300079, xxix, 491
Cheminformatics | Chemistry | Mathematics
Book
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4. Hydrogen bonding
: new insights
by Grabowski, Sławomir J
2006, Challenges and advances in computational chemistry and physics, ISBN 9781402048524, Volume 3., xx, 519
Hydrogen bonding | Physical organic chemistry | Crystallography and Scattering Methods | Theoretical and Computational Chemistry | Chemistry | Applied and Technical Physics | Physical Chemistry | Chemistry and Materials Science | Math. Applications in Chemistry | Computer Applications in Chemistry
Book
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5. Chemoinformatics and advanced machine learning perspectives
: complex computational methods and collaborative techniques
by Lodhi, Huma M and Yamanishi, Yoshihiro, 1976
2011, ISBN 1615209115, xvii, 400
Cheminformatics | Machine learning
Book
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6. The making of reaxys - Towards unobstructed access to relevant chemistry information
by Lawson, Alexander J and Swienty-Busch, Jürgen and Géoui, Thibault and Evans, David
ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 127 - 148
Conference Proceeding
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7. Journal of the Serbian Chemical Society
and Srpsko hemijsko društvo and Société chimique BeogradSerbian Chemical Society
Journal of the Serbian Chemical Society, ISSN 0352-5139, 1985
Chemistry
Journal
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8. Full Text Cover Feature: Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid‐Containing Systems (ChemPhysChem 21/2019)
by Carrera, Gonçalo V. S. M and Nunes da Ponte, Manuel and Rebelo, Luís P. N
Chemphyschem, ISSN 1439-4235, 11/2019, Volume 20, Issue 21, pp. 2720 - 2720
MOLMAP | chemoinformatics | viscosity | ionic liquids | Random Forest
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9. Full Text A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules
by Daina, Antoine and Zoete, Vincent
ChemMedChem, ISSN 1860-7179, 06/2016, Volume 11, Issue 11, pp. 1117 - 1121
chemoinformatics | drug absorption | blood–brain barrier | physicochemical properties | medicinal chemistry | Medicinal chemistry | Blood-brain barrier | Chemoinformatics | Physicochemical properties | Drug absorption | Pharmacology & Pharmacy | Life Sciences & Biomedicine | Chemistry, Medicinal | Science & Technology | Brain - metabolism | Models, Theoretical | Small Molecule Libraries - chemistry | Pharmaceutical Preparations - metabolism | Blood-Testis Barrier - metabolism | Humans | Drug Design | Biological Availability | Small Molecule Libraries - metabolism | Gastrointestinal Tract - metabolism | Analysis | Eggs | Drug discovery | Pharmaceutical industry | Index Medicus | Communications | Communication
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10. Full Text New one-pot synthesis of anti-tuberculosis compounds inspired on isoniazid
by Ghiano, Diego G and Recio-Balsells, Alejandro and Bortolotti, Ana and Defelipe, Lucas A and Turjanski, Adrián and Morbidoni, Héctor R and Labadie, Guillermo R
European journal of medicinal chemistry, ISSN 0223-5234, 12/2020, Volume 208, pp. 112699 - 112699
One-pot | Docking | Tuberculosis | InhA | Chemoinformatics | Aza-Michael | Index Medicus
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11. Full Text Cover Picture: A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules (ChemMedChem 11/2016)
by Daina, Antoine and Zoete, Vincent
ChemMedChem, ISSN 1860-7179, 06/2016, Volume 11, Issue 11, pp. 1109 - 1109
chemoinformatics | drug absorption | blood–brain barrier | physicochemical properties | medicinal chemistry | Pharmaceutical industry
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12. Chemoinformatics in drug discovery
by Oprea, Tudor I
2005, 1. Aufl., Methods and principles in medicinal chemistry, ISBN 3527307532, Volume 23, xxii, 493
Drugs | Design | Cheminformatics | Chemistry, Pharmaceutical | Drug Design | Cheminfomatics
Book
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13. Full Text Cover Picture: The Acid/Base Profile of a Large Food Chemical Database (Mol. Inf. 6/2019)
by Santibáñez‐Morán, Marisa G and Rico‐Hidalgo, Mariel P and Manallack, David T and Medina‐Franco, José L
Molecular informatics, ISSN 1868-1743, 06/2019, Volume 38, Issue 6, pp. 1980601 - n/a
ionization constant | chemoinformatics | acidity | basicity | pKa
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14. Full Text Application of Generative Autoencoder in De Novo Molecular Design
by Blaschke, Thomas and Olivecrona, Marcus and Engkvist, Ola and Bajorath, Jürgen and Chen, Hongming
Molecular informatics, ISSN 1868-1743, 01/2018, Volume 37, Issue 1-2, p. n/a
chemoinformatics | deep learning | inverse QSAR | Autoencoder | de novo molecular design | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Computer Science | Pharmacology & Pharmacy | Chemistry, Medicinal | Science & Technology | Mathematical & Computational Biology | Deep Learning | Quantitative Structure-Activity Relationship | Drug Design | Computational chemistry | Dopamine | Computer applications | Machine learning | Pharmacology | Physiochemistry | Energy management | Chemical fingerprinting | Index Medicus | Full Paper | Full Papers
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15. Full Text Front Cover: Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families (ChemMedChem 6/2018)
by Rakers, Christin and Najnin, Rifat Ara and Polash, Ahsan Habib and Takeda, Shunichi and Brown, J.B
ChemMedChem, ISSN 1860-7179, 03/2018, Volume 13, Issue 6, pp. 464 - 464
chemogenomics | chemoinformatics | active learning | hormone receptors | cytochromes
Journal Article
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16. Patents and patent citation searching
by Simmons, Edlyn S
ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 81 - 94
Conference Proceeding
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17. Full Text Machine learning in chemoinformatics and drug discovery
by Lo, Yu-Chen and Rensi, Stefano E and Torng, Wen and Altman, Russ B
Drug discovery today, ISSN 1359-6446, 08/2018, Volume 23, Issue 8, pp. 1538 - 1546
Life Sciences & Biomedicine | Pharmacology & Pharmacy | Science & Technology | Animals | High-Throughput Screening Assays | Humans | Pharmaceutical Preparations - chemistry | Diffusion of Innovation | Drug Discovery - methods | Molecular Structure | Pattern Recognition, Automated | Informatics | Machine Learning | Quantitative Structure-Activity Relationship | Case studies | Drugs | Combinatorial chemistry | Drug discovery | Analysis | Machine learning | Index Medicus | chemoinformatics | drug discovery | data mining
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18. Full Text Selected Reaction Monitoring Mass Spectrometry (SRM-MS) in Proteomics
: A Comprehensive View
by Hossain, Mahmud
2020, ISBN 3030534324, 296
eBook
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19. Full Text Identification of Chemokine Ligands by Biochemical Fragmentation and Simulated Peptide Evolution
by Fuchs, Jens‐Alexander and Brunner, Cyrill and Schineis, Philipp and Hiss, Jan A and Schneider, Gisbert
Angewandte Chemie (International ed.), ISSN 1433-7851, 05/2019, Volume 58, Issue 21, pp. 7138 - 7142
protein–protein interactions | chemoinformatics | peptide design | lipophilicity | chemokine | Peptides | Protein-protein interactions | CC chemokine receptors | CCL19 protein | Computer simulation | CCR7 protein | Pharmacology | Mimicry | Proteins | Peptide libraries | Computer applications | Protein interaction | Binding sites | Chemokines | Lipophilicity | Index Medicus
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20. Full Text Computational Chemistry: The Fate of Current Methods and Future Challenges
by Grimme, Stefan and Schreiner, Peter R
Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2018, Volume 57, Issue 16, pp. 4170 - 4176
chemoinformatics | wavefunction theory | nuclear dynamics | entropy | density functional theory | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Density functionals | Methods | Computational chemistry | Computer applications
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