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Current Medicinal Chemistry, ISSN 0929-8673, 07/2019, Volume 26, Issue 22, p. 4099
Journal Article
Current Medicinal Chemistry, ISSN 0929-8673, 03/2017, Volume 24, Issue 10, p. 951
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 12/2019
The design of a chemical entity that potently and selectively binds to a biological target of therapeutic relevance has dominated the scene of drug discovery... 
Journal Article
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 10/2016, Volume 59, Issue 20, pp. 9305 - 9320
Protein kinases play crucial roles in several cell transformation processes and are validated drug targets for many human diseases, including cancer.... 
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 10/2014, Volume 57, Issue 19, pp. 7874 - 7887
At present , the legendary magic bullet, ie, a drug with high potency and selectivity toward a specific biological target, shares the spotlight with an... 
ANTI-TARGETS | HSP90 | CHEMISTRY, MEDICINAL | PROMISCUITY | PHARMACOLOGY | COMBINATION THERAPIES | KINASE INHIBITORS | PARP INHIBITORS | SYSTEMATIC IDENTIFICATION | CANCER | PREDICTION | Brain Diseases - drug therapy | Humans | Drug Design | Structure-Activity Relationship | Drug Repositioning | Polypharmacology | Drug Therapy, Combination | Neoplasms - drug therapy
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 05/2018, Volume 58, Issue 5, p. 1094
In this work, a comprehensive analysis of the local geometrical and physicochemical properties of a type III allosteric pocket located between the regulatory... 
Proteins | Organic chemistry | Properties (attributes) | Inhibitors | Ligands | Kinases | Molecular chains | Molecular docking | Crystal structure
Journal Article
ISSN 2040-2503, 11/2016, Volume 7, Issue 11, pp. 263 - 275
The Hsp90 chaperone is a promising target for the treatment of cancer. Well known inhibitors, e.g. geldanamycin, radicicol, novobiocin and their derivatives,... 
Journal Article
Drug Discovery Today, ISSN 1359-6446, 04/2013, Volume 18, Issue 7-8, pp. 407 - 414
► Allosteric targeting via displacement of helix αC is closely related to protein kinase inactivation. ► We highlight key allosteric pockets proximal to helix... 
GROWTH-FACTOR RECEPTOR | DOMAIN | ACTIVATION | MET INHIBITORS | TYROSINE KINASE | STRUCTURAL-ANALYSIS | PKC-ZETA | PIF-POCKET | AKT INHIBITORS | PHARMACOLOGY & PHARMACY | PDK1 | Protein Kinases - metabolism | Protein Structure, Secondary | Allosteric Regulation | Humans | Protein Kinases - chemistry | Protein Kinase Inhibitors - pharmacology | Binding Sites | Drug Discovery
Journal Article
Drug Discovery Today, ISSN 1359-6446, 04/2013, Volume 18, Issue 7-8, p. 407
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 04/2013, Volume 53, Issue 4, p. 739
  G-protein coupled receptors (GPCRs) are highly relevant drug targets. Four GPCRs with known crystal structure were analyzed with docking (AutoDock4) and... 
Proteins | Discriminant analysis | Antagonist drugs | Molecular chemistry | Binding sites | Crystal structure
Journal Article
RSC Advances, ISSN 2046-2069, 2017, Volume 7, Issue 65, pp. 41265 - 41271
More than 141 000 inhibitors of human kinases and their activity data were assembled to perform an in-depth analysis of inhibitor promiscuity (single- versus... 
Journal Article
FRONTIERS IN CHEMISTRY, ISSN 2296-2646, 07/2019, Volume 7, p. 498
High-throughput docking is an established computational screening approach in drug design. This methodology enables a rapid identification of biologically... 
AUTOMATED PROCEDURE | virtual screening | binding free energy | PERFORMANCE | BEAR | molecular dynamics | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-MECHANICS | DISCOVERY | PREDICTION | docking | MM-GBSA | post-docking | INHIBITORS | FREE-ENERGY | BINDING | Molecular dynamics | Usage | High-throughput screening (Biochemical assaying) | Analysis | Computational biology
Journal Article
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