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Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 9, p. 623, doi. 10.1007/s10822-022-00473-2
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- 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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- Publication type:
- Article
Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 659, doi. 10.1007/s10822-020-00298-x
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- Article
Homology modeling, docking and structure-based pharmacophore of inhibitors of DNA methyltransferase.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 6, p. 555, doi. 10.1007/s10822-011-9441-1
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- Publication type:
- Article
A general approach for retrosynthetic molecular core analysis.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0380-5
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- Publication type:
- Article
Statistical-based database fingerprint: chemical space dependent representation of compound databases.
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- Journal of Cheminformatics, 2018, v. 10, n. 1, p. 1, doi. 10.1186/s13321-018-0311-x
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- Publication type:
- Article
On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-11
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- Publication type:
- Article
Statistical correlation of nonconservative substitutions of HIV gp41 variable amino acid residues with the R5X4 HIV-1 phenotype.
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- Virology Journal, 2016, v. 13, n. 1, p. 1, doi. 10.1186/s12985-016-0486-6
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- Publication type:
- Article
Toward α‐1,3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6.
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- Journal of Cellular Biochemistry, 2023, v. 124, n. 8, p. 1173, doi. 10.1002/jcb.30440
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- Publication type:
- Article
Neglected Tropical Diseases: A Chemoinformatics Approach for the Use of Biodiversity in Anti-Trypanosomatid Drug Discovery.
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- Biomolecules (2218-273X), 2024, v. 14, n. 8, p. 1033, doi. 10.3390/biom14081033
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- Publication type:
- Article
De Novo Design of Inhibitors of DNA Methyltransferase 1: A Critical Comparison of Ligand- and Structure-Based Approaches.
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- Biomolecules (2218-273X), 2024, v. 14, n. 7, p. 775, doi. 10.3390/biom14070775
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- Publication type:
- Article
Anthocyanins: Molecular Aspects on Their Neuroprotective Activity.
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- Biomolecules (2218-273X), 2023, v. 13, n. 11, p. 1598, doi. 10.3390/biom13111598
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- Publication type:
- Article
Towards Decoding Hepatotoxicity of Approved Drugs through Navigation of Multiverse and Consensus Chemical Spaces.
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- Biomolecules (2218-273X), 2023, v. 13, n. 1, p. 176, doi. 10.3390/biom13010176
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- Publication type:
- Article
Potential Anticancer Activity of Pomegranate (Punica granatum L.) Fruits of Different Color: In Vitro and In Silico Evidence.
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- Biomolecules (2218-273X), 2022, v. 12, n. 11, p. 1649, doi. 10.3390/biom12111649
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- Publication type:
- Article
Progress and Impact of Latin American Natural Product Databases.
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- Biomolecules (2218-273X), 2022, v. 12, n. 9, p. 1202, doi. 10.3390/biom12091202
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- Publication type:
- Article
Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products.
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- Biomolecules (2218-273X), 2021, v. 11, n. 12, p. 1805, doi. 10.3390/biom11121805
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- Publication type:
- Article
Computational Identification of Potential Anti-Inflammatory Natural Compounds Targeting the p38 Mitogen-Activated Protein Kinase (MAPK): Implications for COVID-19-Induced Cytokine Storm.
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- Biomolecules (2218-273X), 2021, v. 11, n. 5, p. 653, doi. 10.3390/biom11050653
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- Publication type:
- Article
Computational Approaches for the Discovery and Development of Pharmacologically Active Natural Products.
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- 2021
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- Publication type:
- Editorial
Dilignans with a Chromanol Motif Discovered by Molecular Networking from the Stem Barks of Magnolia obovata and Their Proprotein Convertase Subtilisin/Kexin Type 9 Expression Inhibitory Activity.
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- Biomolecules (2218-273X), 2021, v. 11, n. 3, p. 463, doi. 10.3390/biom11030463
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- Publication type:
- Article
Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (COVID-19).
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- Biomolecules (2218-273X), 2021, v. 11, n. 3, p. 460, doi. 10.3390/biom11030460
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- Publication type:
- Article
QSAR-Based Virtual Screening of Natural Products Database for Identification of Potent Antimalarial Hits.
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- Biomolecules (2218-273X), 2021, v. 11, n. 3, p. 459, doi. 10.3390/biom11030459
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- Publication type:
- Article
A Molecular Modeling Approach to Identify Potential Antileishmanial Compounds Against the Cell Division Cycle (cdc)-2-Related Kinase 12 (CRK12) Receptor of Leishmania donovani.
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- Biomolecules (2218-273X), 2021, v. 11, n. 3, p. 458, doi. 10.3390/biom11030458
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- Article
Cheminformatics to Characterize Pharmacologically Active Natural Products.
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- Biomolecules (2218-273X), 2020, v. 10, n. 11, p. 1566, doi. 10.3390/biom10111566
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- Article
Fragment Library of Natural Products and Compound Databases for Drug Discovery †.
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- Biomolecules (2218-273X), 2020, v. 10, n. 11, p. 1518, doi. 10.3390/biom10111518
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- Publication type:
- Article
New Approaches for the Discovery of Pharmacologically-Active Natural Compounds.
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- 2019
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- Publication type:
- Editorial
BIOFACQUIM: A Mexican Compound Database of Natural Products.
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- Biomolecules (2218-273X), 2019, v. 9, n. 1, p. 31, doi. 10.3390/biom9010031
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- Publication type:
- Article
Flavonoids as Putative Epi-Modulators: Insight into Their Binding Mode with BRD4 Bromodomains Using Molecular Docking and Dynamics.
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- Biomolecules (2218-273X), 2018, v. 8, n. 3, p. 61, doi. 10.3390/biom8030061
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- Publication type:
- Article
Editorial: Computational chemogenomics: In silico tools in pharmacological research and drug discovery.
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- Frontiers in Pharmacology, 2023, v. 14, p. 1, doi. 10.3389/fphar.2023.1150869
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- Publication type:
- Article
Sampling and Mapping Chemical Space with Extended Similarity Indices.
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- Molecules, 2023, v. 28, n. 17, p. 6333, doi. 10.3390/molecules28176333
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- Publication type:
- Article
Machine Learning Models to Predict Protein–Protein Interaction Inhibitors.
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- Molecules, 2022, v. 27, n. 22, p. 7986, doi. 10.3390/molecules27227986
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- Publication type:
- Article
7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries Are Potent and Selective Inhibitors of DNA Methyltransferase 1.
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- Molecules, 2022, v. 27, n. 9, p. 2892, doi. 10.3390/molecules27092892
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- Publication type:
- Article
Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data.
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- Molecules, 2021, v. 26, n. 9, p. 2483, doi. 10.3390/molecules26092483
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- Publication type:
- Article
Metronidazole and Secnidazole Carbamates: Synthesis, Antiprotozoal Activity, and Molecular Dynamics Studies.
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- Molecules, 2020, v. 25, n. 4, p. 793, doi. 10.3390/molecules25040793
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- Article
Activity Landscape and Molecular Modeling to Explore the SAR of Dual Epigenetic Inhibitors: A Focus on G9a and DNMT1.
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- Molecules, 2018, v. 23, n. 12, p. 3282, doi. 10.3390/molecules23123282
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- Article
Design and synthesis of α-conotoxin GID analogues as selective α4β2 nicotinic acetylcholine receptor antagonists.
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- Biopolymers, 2014, v. 102, n. 1, p. 78, doi. 10.1002/bip.22413
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- Publication type:
- Article
Extended connectivity interaction features: improving binding affinity prediction through chemical description.
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- Bioinformatics, 2021, v. 37, n. 10, p. 1376, doi. 10.1093/bioinformatics/btaa982
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- Article
A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis.
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- 2012
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- Abstract
Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1.
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- 2012
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- Abstract
Activity-difference maps and consensus similarity measure characterize structure-activity relationships.
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- 2012
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- Publication type:
- Abstract
Editorial: Pharmacoinformatics: new developments and challenges in drug design.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1462070
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- Publication type:
- Article
Targeting Leishmania infantum Mannosyl-oligosaccharide glucosidase with natural products: potential pH-dependent inhibition explored through computer-aided drug design.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1403203
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- Publication type:
- Article
Design of a multi-target focused library for antidiabetic targets using a comprehensive set of chemical transformation rules.
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- Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1276444
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- Publication type:
- Article
Scaffold Diversity of Fungal Metabolites.
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- Frontiers in Pharmacology, 2017, v. 8, p. 1, doi. 10.3389/fphar.2017.00180
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- Publication type:
- Article
PeruNPDB: the Peruvian Natural Products Database for in silico drug screening.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-34729-0
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- Publication type:
- Article
Molecular Modeling Studies of the Novel Inhibitors of DNA Methyltransferases SGI-1027 and CBC12: Implications for the Mechanism of Inhibition of DNMTs.
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- PLoS ONE, 2013, v. 8, n. 4, p. 1, doi. 10.1371/journal.pone.0062152
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- Publication type:
- Article
Chemoinformatic Analysis of GRAS (Generally Recognized as Safe) Flavor Chemicals and Natural Products.
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- PLoS ONE, 2012, v. 7, n. 11, p. 1, doi. 10.1371/journal.pone.0050798
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- Publication type:
- Article
Methyl benzoate and cinnamate analogs as modulators of DNA methylation in hepatocellular carcinoma.
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- Chemical Biology & Drug Design, 2022, v. 100, n. 2, p. 245, doi. 10.1111/cbdd.14061
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- Publication type:
- Article
Design and synthesis of N-benzoyl amino acid derivatives as DNA methylation inhibitors.
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- Chemical Biology & Drug Design, 2016, v. 88, n. 5, p. 664, doi. 10.1111/cbdd.12794
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- Publication type:
- Article
Toward an Efficient Approach to Identify Molecular Scaffolds Possessing Selective or Promiscuous Compounds.
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- Chemical Biology & Drug Design, 2013, v. 82, n. 4, p. 367, doi. 10.1111/cbdd.12162
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- Publication type:
- Article
Activity Cliffs: Facts or Artifacts?
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- Chemical Biology & Drug Design, 2013, v. 81, n. 5, p. 553, doi. 10.1111/cbdd.12115
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- Publication type:
- Article