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Critical Reviews in Biochemistry and Molecular Biology, ISSN 1040-9238, 07/2016, Volume 51, Issue 4, pp. 246 - 256
In the post-genomic era, the idea of using the sequence of a protein to determine its potential role as a drug target has gained currency. The goal of this... 
calcium channel | pregabalin | druggability | gabapentin
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 10/2019, Volume 62, Issue 1, pp. 207 - 222
Two interesting new X-ray structures of negative allosteric modulator (NAM) ligands for the mGlu(5) receptor, M-MPEP (3) and fenobam (4), are reported. The new... 
TARGET | TRIAL | POTENT | CHEMISTRY, MEDICINAL | MGLU | DRUG DESIGN | OPPORTUNITIES | ANTAGONISTS | DRUGGABILITY | DERIVATIVES | DISCOVERY
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 32, pp. 22129 - 22139
Understanding protein-protein interactions (PPIs) is quite important to elucidate crucial biological processes and even design compounds that interfere with... 
BOLTZMANN SURFACE-AREA | COMPLEX-FORMATION | 2.5 ANGSTROM RESOLUTION | FAB FRAGMENT | CONFORMATIONAL-CHANGES | PANCREATIC ALPHA-AMYLASE | STRUCTURAL BASIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | REFINED CRYSTAL-STRUCTURE | DRUGGABILITY PREDICTION | COMPUTATIONAL ANALYSIS
Journal Article
JOURNAL OF MEDICINAL CHEMISTRY, ISSN 0022-2623, 01/2012, Volume 55, Issue 2, pp. 678 - 687
Fragment based drug discovery (FBDD) is a widely used tool for discovering novel therapeutics. NMR is a powerful means for implementing FBDD, and several... 
BETA-SECRETASE | CHEMISTRY, MEDICINAL | MACROMOLECULES | LIGANDS | FLUORINE | OPTIMIZATION | COMPUTATION | BINDING-SITES | ANALYTICAL SHAPE | DRUGGABILITY | PROTEINS
Journal Article
Journal of China Pharmaceutical University, ISSN 1000-5048, 10/2017, Volume 48, Issue 5, pp. 529 - 535
Journal Article
JOURNAL OF MEDICINAL CHEMISTRY, ISSN 0022-2623, 03/2017, Volume 60, Issue 5, pp. 1946 - 1958
Chronic dysregulation of alternative complement pathway activation has been associated with diverse clinical disorders including age-related macular... 
CHEMISTRY, MEDICINAL | LOCAL ENVIRONMENT | ACCURATE DOCKING | NMR-SPECTROSCOPY | DRUG DISCOVERY | FLUORINE | SERINE-PROTEASE | BINDING-SITES | DRUGGABILITY | PROTEINS | WATER SUPPRESSION
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 08/2016, Volume 18, Issue 32, pp. 22129 - 22139
Understanding protein-protein interactions (PPIs) is quite important to elucidate crucial biological processes and even design compounds that interfere with... 
Binding | Dielectric constant | Accuracy | Scoring | Docking | Affinity | Mathematical models | Atomic structure
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2016, Volume 138, Issue 43, pp. 14257 - 14263
Cryptic pockets, that is, sites on protein targets that only become apparent when drugs bind, provide a promising alternative to classical binding sites for... 
METADYNAMICS | MOLECULAR-DYNAMICS | HIGH-THROUGHPUT | DRUG DISCOVERY | KINASE 1 | BINDING-SITE | MODEL | FORCE-FIELDS | DRUGGABILITY | CHEMISTRY, MULTIDISCIPLINARY | ENERGY LANDSCAPE | Proteins - metabolism | Ligands | Protein Conformation | Proteins - chemistry | Molecular Targeted Therapy | Binding Sites | Molecular Dynamics Simulation | Molecular simulation | Proteins | Usage | Research
Journal Article
Seminars in cancer biology, ISSN 1044-579X, 08/2019
ATP Binding Cassette (ABC) transporters, widely studied in cancer for their role in drug resistance, have been more recently also considered for their... 
Journal Article
Drug Discovery Today, ISSN 1359-6446, 12/2005, Volume 10, Issue 23-24, pp. 1607 - 1610
Annotating the druggable genome estimates the potential maximum size of the playing field for current small-molecule drug design but It does not consider... 
genome | druggability | sequence homology | sequencing | protein prediction | PHARMACOLOGY & PHARMACY | MAGIC BULLETS | FAMILIES | DRUG DISCOVERY | Proteins - metabolism | Proteins - chemistry | Genome | Humans | Drug Design | Genomics | Genomes
Journal Article
Asian Journal of Chemistry, ISSN 0970-7077, 2018, Volume 30, Issue 8, pp. 1873 - 1880
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 07/2019, Volume 59, Issue 8, pp. 3353 - 3358
The intrinsic dynamic properties of the ligand-binding pockets of proteins are important for the protein function mechanism and thus are useful to drug... 
DRUG | CHEMISTRY, MEDICINAL | LIGAND-BINDING-SITES | CAVITIES | ALGORITHM | COMPUTER SCIENCE, INFORMATION SYSTEMS | IDENTIFICATION | CHEMISTRY, MULTIDISCIPLINARY | DISCOVERY | PREDICTION | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | DRUGGABILITY | SURFACES | GEOMETRY
Journal Article
Nucleic Acids Research, ISSN 0305-1048, 01/2015, Volume 43, Issue 1, pp. D399 - D404
Journal Article
Yaoxue Xuebao, ISSN 0513-4870, 02/2012, Volume 47, Issue 2, pp. 144 - 157
Journal Article
TRENDS IN PHARMACOLOGICAL SCIENCES, ISSN 0165-6147, 11/2015, Volume 36, Issue 11, pp. 724 - 736
Analysis of binding energy hot spots at protein surfaces can provide crucial insights into the prospects for successful application of fragment-based drug... 
BETA-SECRETASE | LEAD DISCOVERY | LIGAND-BINDING | X-RAY CRYSTALLOGRAPHY | CRYSTAL-STRUCTURE | PROTEIN-PROTEIN INTERACTIONS | PHARMACOLOGY & PHARMACY | INHIBITORS | BINDING-SITES | DRUGGABILITY ASSESSMENT | IDENTIFICATION
Journal Article
Journal Article
Organic letters, ISSN 1523-7060, 09/2017, Volume 19, Issue 19, pp. 5078 - 5081
A concise two step synthesis of tetrazole containing macrocycles from readily accessible starting materials is presented. The first step comprises a... 
PEPTIDOMIMETICS | BIND | PEPTIDES | DRUGS | CHEMISTRY, ORGANIC | TARGETS | RULE | UGI REACTION | PROTEIN DRUGGABILITY | MOLECULES | Diamines | Molecular Structure | Amines | Tetrazoles - chemistry | Amino Acids | Letter
Journal Article
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