Search Results - "Jacoby, Edgar"

Computational chemogenomics by Jacoby, Edgar

“…Chemogenomics is a new interdisciplinary research field aiming at the genome‐wide systematic identification, expansion, analysis, and prediction of…”
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Chemogenomics: an emerging strategy for rapid target and drug discovery by Bredel, Markus, Jacoby, Edgar

“…Chemogenomics is an emerging discipline that combines the latest tools of genomics and chemistry and applies them to target and drug discovery. Its strength…”
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On scaffolds and hopping in medicinal chemistry by Brown, Nathan, Jacoby, Edgar

“…The molecular scaffold is an oft-cited concept in medicinal chemistry suggesting that the definition of what makes a scaffold is rigorous and objective…”
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A Small-Molecule Dengue Virus Entry Inhibitor by WANG, Qing-Yin, PATEL, Sejal J, MEE KIAN POH, WAI YEE PHONG, KELLER, Thomas H, JACOBY, Edgar, VASUDEVAN, Subhash G, VANGREVELINGHE, Eric, HAO YING XU, RAO, Ranga, JABER, Deana, SCHUL, Wouter, FENG GU, HEUDI, Olivier, NGAI LING MA

“…Classifications Services AAC Citing Articles Google Scholar PubMed Related Content Social Bookmarking CiteULike Delicious Digg Facebook Google+ Mendeley Reddit…”
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Theoretical and experimental relationships between percent inhibition and IC50 data observed in high-throughput screening by Gubler, Hanspeter, Schopfer, Ulrich, Jacoby, Edgar

“…The four-parameter logistic Hill equation models the theoretical relationship between inhibitor concentration and response and is used to derive IC(50) values…”
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New Methods for Ligand-Based Virtual Screening:  Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching by Hert, Jérôme, Willett, Peter, Wilton, David J, Acklin, Pierre, Azzaoui, Kamal, Jacoby, Edgar, Schuffenhauer, Ansgar

“…Similarity searching using a single bioactive reference structure is a well-established technique for accessing chemical structure databases. This paper…”
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Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks by Hartenfeller, Markus, Eberle, Martin, Meier, Peter, Nieto-Oberhuber, Cristina, Altmann, Karl-Heinz, Schneider, Gisbert, Jacoby, Edgar, Renner, Steffen

“…In the search for new bioactive compounds, there is a trend toward increasingly complex compound libraries aiming to target the demanding targets of the…”
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The application of the open pharmacological concepts triple store (open PHACTS) to support drug discovery research by Ratnam, Joseline, Zdrazil, Barbara, Digles, Daniela, Cuadrado-Rodriguez, Emiliano, Neefs, Jean-Marc, Tipney, Hannah, Siebes, Ronald, Waagmeester, Andra, Bradley, Glyn, Chau, Chau Han, Richter, Lars, Brea, Jose, Evelo, Chris T, Jacoby, Edgar, Senger, Stefan, Loza, Maria Isabel, Ecker, Gerhard F, Chichester, Christine

“…Integration of open access, curated, high-quality information from multiple disciplines in the Life and Biomedical Sciences provides a holistic understanding…”
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Quantitative Phosphoproteomics Analysis of ERBB3/ERBB4 Signaling by Wandinger, Sebastian K, Lahortiga, Idoya, Jacobs, Kris, Klammer, Martin, Jordan, Nicole, Elschenbroich, Sarah, Parade, Marc, Jacoby, Edgar, Linders, Joannes T M, Brehmer, Dirk, Cools, Jan, Daub, Henrik

“…The four members of the epidermal growth factor receptor (EGFR/ERBB) family form homo- and heterodimers which mediate ligand-specific regulation of many key…”
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Molecular lipophilicity in protein modeling and drug design by Efremov, Roman G, Chugunov, Anton O, Pyrkov, Timothy V, Priestle, John P, Arseniev, Alexander S, Jacoby, Edgar

“…Hydrophobic interactions play a key role in the folding and maintenance of the 3-dimensional structure of proteins, as well as in the binding of ligands (e.g…”
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Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor by Yu, Xiaodi, Abeywickrema, Pravien, Bonneux, Brecht, Behera, Ishani, Anson, Brandon, Jacoby, Edgar, Fung, Amy, Adhikary, Suraj, Bhaumik, Anusarka, Carbajo, Rodrigo J., De Bruyn, Suzanne, Miller, Robyn, Patrick, Aaron, Pham, Quyen, Piassek, Madison, Verheyen, Nick, Shareef, Afzaal, Sutto-Ortiz, Priscila, Ysebaert, Nina, Van Vlijmen, Herman, Jonckers, Tim H. M., Herschke, Florence, McLellan, Jason S., Decroly, Etienne, Fearns, Rachel, Grosse, Sandrine, Roymans, Dirk, Sharma, Sujata, Rigaux, Peter, Jin, Zhinan

“…The respiratory syncytial virus polymerase complex, consisting of the polymerase (L) and phosphoprotein (P), catalyzes nucleotide polymerization, cap addition,…”
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Library design for fragment based screening by Schuffenhauer, Ansgar, Ruedisser, Simon, Marzinzik, Andreas L, Jahnke, Wolfgang, Blommers, Marcel, Selzer, Paul, Jacoby, Edgar

“…According to Hann's model of molecular complexity an increased probability of detection binding to a target protein can be expected when small, low complex…”
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Relationships between Molecular Complexity, Biological Activity, and Structural Diversity by Schuffenhauer, Ansgar, Brown, Nathan, Selzer, Paul, Ertl, Peter, Jacoby, Edgar

“…Following the theoretical model by Hann et al. moderately complex structures are preferable lead compounds since they lead to specific binding events involving…”
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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures by Hert, Jérôme, Willett, Peter, Wilton, David J, Acklin, Pierre, Azzaoui, Kamal, Jacoby, Edgar, Schuffenhauer, Ansgar

“…Fingerprint-based similarity searching is widely used for virtual screening when only a single bioactive reference structure is available. This paper reviews…”
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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins by Schuffenhauer, Ansgar, Floersheim, Philipp, Acklin, Pierre, Jacoby, Edgar

“…In this study we evaluate how far the scope of similarity searching can be extended to identify not only ligands binding to the same target as the reference…”
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Key aspects of the Novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection by Jacoby, Edgar, Schuffenhauer, Ansgar, Popov, Maxim, Azzaoui, Kamal, Havill, Benjamin, Schopfer, Ulrich, Engeloch, Caroline, Stanek, Jaroslav, Acklin, Pierre, Rigollier, Pascal, Stoll, Friederike, Koch, Guido, Meier, Peter, Orain, David, Giger, Rudolph, Hinrichs, Jürgen, Malagu, Karine, Zimmermann, Jürg, Roth, Hans-Joerg

“…The NIBR (Novartis Institutes for BioMedical Research) compound collection enrichment and enhancement project integrates corporate internal combinatorial…”
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Design of small molecule libraries for NMR screening and other applications in drug discovery by Jacoby, Edgar, Davies, John, Blommers, Marcel J J

“…There are conceptual differences between high-throughput screening (HTS) and fragment-based screening by NMR. The number of compounds in libraries for NMR…”
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The role of computational methods in the identification of bioactive compounds by Glick, Meir, Jacoby, Edgar

“…► Computational compound library design is an essential component for successful lead identification. ► Complementary virtual screening methods used in…”
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The 7 TM G-Protein-Coupled Receptor Target Family by Jacoby, Edgar, Bouhelal, Rochdi, Gerspacher, Marc, Seuwen, Klaus

“…Chemical biology approaches have a long history in the exploration of the G‐protein‐coupled receptor (GPCR) family, which represents the largest and most…”
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An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design by Schuffenhauer, Ansgar, Zimmermann, Jürg, Stoop, Ruedi, van der Vyver, Jan-Jan, Lecchini, Steffano, Jacoby, Edgar

“…Annotation efforts in biosciences have focused in past years mainly on the annotation of genomic sequences. Only very limited effort has been put into…”
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