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International journal of molecular sciences, ISSN 1661-6596, 11/2018, Volume 19, Issue 12, p. 3721
Three complementary quantitative structure-activity relationship (QSAR) methodologies, namely, regression modeling based on (i) "classical" molecular... 
human African trypanosomiasis | sesquiterpene lactones | Trypanosoma brucei | QSAR | pharmacophore-based drug design | FRAGMENT-BASED QSAR | NATURAL-PRODUCTS | BIOCHEMISTRY & MOLECULAR BIOLOGY | HELENALIN | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Current Topics in Medicinal Chemistry, ISSN 1568-0266, 2013, Volume 13, Issue 9, pp. 1127 - 1138
Journal Article
DRUG METABOLISM AND DISPOSITION, ISSN 0090-9556, 10/2015, Volume 43, Issue 10, pp. 1642 - 1645
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 07/2013, Volume 56, Issue 14, pp. 5691 - 5708
Journal Article
Chemical Biology & Drug Design, ISSN 1747-0277, 10/2017, Volume 90, Issue 4, pp. 629 - 636
Present work elucidates identification of next generation inhibitors for clinically relevant mutations of epidermal growth factor receptor (EGFR) using... 
computer‐aided drug design | virtual screening | epidermal growth factor receptor | erlotinib | next‐generation EGFR inhibitors | pharmacophore | non‐small cell lung cancer | non-small cell lung cancer | next-generation EGFR inhibitors | computer-aided drug design | CHEMISTRY, MEDICINAL | BIOCHEMISTRY & MOLECULAR BIOLOGY | ACQUIRED-RESISTANCE | T790M MUTATION | KINASE INHIBITORS | DRUG-RESISTANCE | PREDICTION | CELL LUNG-CANCER | CUDC-101 | MULTITARGETED INHIBITOR | INSIGHTS | Receptor, Epidermal Growth Factor - genetics | Small Molecule Libraries - pharmacology | Humans | Erlotinib Hydrochloride - chemistry | Hydroxamic Acids - chemistry | Antineoplastic Agents - chemistry | Databases, Pharmaceutical | Small Molecule Libraries - chemistry | Protein Kinase Inhibitors - chemistry | Receptor, Epidermal Growth Factor - metabolism | Erlotinib Hydrochloride - pharmacology | Drug Design | Receptor, Epidermal Growth Factor - antagonists & inhibitors | Antineoplastic Agents - pharmacology | Molecular Docking Simulation | Protein Kinase Inhibitors - pharmacology | Computer-Aided Design | Mutation | Quinazolines - pharmacology | Hydroxamic Acids - pharmacology | Quinazolines - chemistry | Quantitative Structure-Activity Relationship | Epidermal growth factor | Analysis | Force and energy | Models | Genetic aspects | Drug discovery | Diagnosis | Lung cancer, Non-small cell | Drug approval | Cancer
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2009, Volume 49, Issue 7, pp. 1762 - 1776
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 06/2019, Volume 116, Issue 24, pp. 11624 - 11629
Deep neural networks have achieved state-of-the-art accuracy at classifying molecules with respect to whether they bind to specific protein targets. A key... 
Deep learning | Virtual screening | Attribution for molecules | Neural networks | Protein binding | Proteins | Binding | Domains | Organic chemistry | Data sets | Models | Pharmacology | Black boxes | PharmacoPhores
Journal Article
CURRENT TOPICS IN MEDICINAL CHEMISTRY, ISSN 1568-0266, 05/2013, Volume 13, Issue 9, pp. 1127 - 1138
Pharmacophore approaches have evolved to be one of the most successful tools in drug discovery, especially since the past two decades. 3D pharmacophore methods... 
Enrichment descriptors | Performance evaluation | MYCOBACTERIUM-TUBERCULOSIS | CHEMISTRY, MEDICINAL | ANTITUBERCULOSIS AGENTS | CHEMICAL DATABASES | DRUG DISCOVERY | Virtual screening | ENOYL-ACP REDUCTASE | COMPUTATIONAL CHEMISTRY | COMPOUND SELECTION | CARRIER PROTEIN REDUCTASE | NEURAL-NETWORKS | HIGH-THROUGHPUT DOCKING | Drug design | Pharmacophore model | InhA
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 11/2017, Volume 31, Issue 11, pp. 979 - 993
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2011, Volume 51, Issue 6, pp. 1447 - 1456
Journal Article