E. Jacoby

发表

Which aspects of HTS are empirically correlated with downstream success?

Thomas J. Crisman, Z. Deng, A. Bender, 2008, Current opinion in drug discovery & development.

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures.

P. Willett, J. Hert, E. Jacoby, 2004, Organic & biomolecular chemistry.

A Novel Chemogenomics Knowledge-Based Ligand Design Strategy—Application to G Protein-Coupled Receptors

E. Jacoby, 2001 .

Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information.

P. Willett, J. Hert, E. Jacoby, 2005, Journal of medicinal chemistry.

Chemogenomics: an emerging strategy for rapid target and drug discovery

E. Jacoby, M. Bredel, 2004, Nature Reviews Genetics.

Chemogenomics: drug discovery's panacea?

E. Jacoby, 2006, Molecular bioSystems.

Complementarity of hydrophobic properties in ATP‐protein binding: A new criterion to rank docking solutions

E. Jacoby, A. Arseniev, T. Pyrkov, 2006, Proteins.

Quantitative Phosphoproteomics Analysis of ERBB3/ERBB4 Signaling

E. Jacoby, N. Jordan, D. Brehmer, 2016, PloS one.

Structural investigation of B-Raf paradox breaker and inducer inhibitors.

Lennart Martens, Edgar Jacoby, Kris Gevaert, 2015, Journal of medicinal chemistry.

A Small-Molecule Dengue Virus Entry Inhibitor

E. Jacoby, S. Vasudevan, W. Schul, 2009, Antimicrobial Agents and Chemotherapy.

Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin

Jürgen Schlitter, Axel Wollmer, E. Jacoby, 1993 .

Limited Proteolysis Combined with Stable Isotope Labeling Reveals Conformational Changes in Protein (Pseudo)kinases upon Binding Small Molecules.

E. Jacoby, R. Zubarev, K. Gevaert, 2015, Journal of proteome research.

Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data

A. Bender, J. Jenkins, E. Jacoby, 2007, ChemMedChem.

Theoretical and Experimental Relationships between Percent Inhibition and IC50 Data Observed in High-Throughput Screening

E. Jacoby, U. Schopfer, Hanspeter Gubler, 2013, Journal of biomolecular screening.

Evaluation of the utility of homology models in high throughput docking

Edgar Jacoby, E. Jacoby, P. Ferrara, 2007, Journal of molecular modeling.

The 7 TM G‐Protein‐Coupled Receptor Target Family

Edgar Jacoby, E. Jacoby, K. Seuwen, 2006, ChemMedChem.

Library design for fragment based screening.

Edgar Jacoby, Ansgar Schuffenhauer, Wolfgang Jahnke, 2005, Current topics in medicinal chemistry.

Reaction‐Driven De Novo Design: a Keystone for Automated Design of Target Family‐Oriented Libraries

E. Jacoby, S. Renner, M. Hartenfeller, 2013 .

Recent trends and observations in the design of high-quality screening collections.

Florian Nigsch, Edgar Jacoby, Ansgar Schuffenhauer, 2011, Future medicinal chemistry.

Chemogenomic strategies to expand the bioactive chemical space.

E. Jacoby, A. Mozzarelli, 2009, Current medicinal chemistry.

The discovery of novel potent trans-3,4-disubstituted pyrrolidine inhibitors of the human aspartic protease renin from in silico three-dimensional (3D) pharmacophore searches.

E. Jacoby, N. Ostermann, U. Hassiepen, 2013, Journal of medicinal chemistry.

Chemogenomics: Systematization of Drug Discovery

E. Jacoby, 2010 .

FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma

E. Jacoby, G. Hynd, I. Stansfield, 2020 .

Computational chemogenomics

E. Jacoby, 2011 .

Sequential Superparamagnetic Clustering for Unbiased Classification of High‐Dimensional Chemical Data.

Ruedi Stoop, Pierre Acklin, Edgar Jacoby, 2004 .

The 7TM G-Protein-Coupled Receptor Target Family

E. Jacoby, K. Seuwen, R. Bouhelal, 2006 .

E. Jacoby, 2013 .

A Carboxylic Acid Isostere Screen of the DHODH Inhibitor Brequinar.

J. Edwards, E. Jacoby, S. Kuduk, 2020, Bioorganic & medicinal chemistry letters.

Computational chemogenomics

E. Jacoby, 2011 .

Substrate Specificity and Inhibition Studies of Human Serotonin N- Acetyltransferase*

J. Fauchère, E. Jacoby, G. Ferry, 2000 .

Extending kinome coverage by analysis of kinase inhibitor broad profiling data.

Edgar Jacoby, Jean-Marc Neefs, Dmitrii Rassokhin, 2015, Drug discovery today.

A Small-Molecule Dengue Virus Entry Inhibitor (cid:1) †

E. Jacoby, S. Vasudevan, W. Schul, 2009 .

N-Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.

Colleen E. Keohane, J. Edwards, E. Jacoby, 2022, Journal of medicinal chemistry.

PepShell: visualization of conformational proteomics data.

E. Jacoby, K. Gevaert, D. Brehmer, 2015, Journal of proteome research.

Substrate Specificity and Inhibition Studies of Human SerotoninN-Acetyltransferase*

J. Fauchère, E. Jacoby, G. Ferry, 2000, The Journal of Biological Chemistry.

Small Molecules for Chemogenomicsbased Drug Discovery

J. Jenkins, M. Glick, J. Davies, 2006 .

Design of small molecule libraries for NMR screening and other applications in drug discovery.

John Davies, Edgar Jacoby, Marcel J J Blommers, 2002, Current topics in medicinal chemistry.

A structural rationale for the design of water soluble peptide-derived neurokinin-1 antagonists.

J. Fauchère, E. Jacoby, N. Kucharczyk, 1997, Journal of receptor and signal transduction research.

From Oxetane to Thietane: Extending the Antiviral Spectrum of 2'-Spirocyclic Uridines by Substituting Oxygen with Sulfur.

J. Neefs, E. Jacoby, Peggy Geluykens, 2022, ACS medicinal chemistry letters.

Anti-HBV activity of the HBV capsid assembly modulator JNJ-56136379 across full-length genotype A-H clinical isolates and core site-directed mutants in vitro.

J. Neefs, E. Jacoby, O. Lenz, 2020, The Journal of antimicrobial chemotherapy.

The dipeptide neurokinin-1 receptor antagonist S19752 is a potent and long-acting inhibitor of bronchoconstriction when administered by aerosol to the guinea pig in vivo

J. Fauchère, E. Jacoby, E. Canet, 1997 .

The Future of Computational Chemogenomics.

Edgar Jacoby, J B Brown, E. Jacoby, 2018, Methods in molecular biology.

Pierre Acklin, Edgar Jacoby, Ansgar Schuffenhauer, 2003, J. Chem. Inf. Comput. Sci..

Distinction of structural reorganisation and ligand binding in the T<==>R transition of insulin on the basis of allosteric models.

E. Jacoby, P. Krüger, Y. Karatas, 1993, Biological chemistry Hoppe-Seyler.

Scientific competency questions as the basis for semantically enriched open pharmacological space development.

Barbara Zdrazil, Matthias Rarey, Jordi Mestres, 2013, Drug discovery today.

Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data

Ruedi Stoop, Pierre Acklin, Edgar Jacoby, 2004, J. Chem. Inf. Model..

A Three Binding Site Hypothesis for the Interaction of Ligands with Monoamine G Protein‐coupled Receptors: Implications for Combinatorial Ligand Design

Edgar Jacoby, Eric Raimbaud, J. Fauchère, 1999 .

S 14506: novel receptor coupling at 5-HT1A receptors

E. Jacoby, M. Millan, M. Spedding, 2001, Neuropharmacology.

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity

Peter Ertl, Nathan Brown, Edgar Jacoby, 2006, J. Chem. Inf. Model..

New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching

Jérôme Hert, Peter Willett, David J Wilton, 2006, J. Chem. Inf. Model..

Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

Jérôme Hert, Peter Willett, Pierre Acklin, 2004, J. Chem. Inf. Model..

Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery

E. Jacoby, G. Tresadern, J. Harvey, 2022, J. Chem. Inf. Model..

Biphenyls as potential mimetics of protein α-helix

Edgar Jacoby, E. Jacoby, 2002 .

A novel class of oral direct renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.

Eric Vangrevelinghe, Markus Krömer, Edgar Jacoby, 2013, Journal of medicinal chemistry.

Elements for the Development of Strategies for Compound Library Enhancement

Edgar Jacoby, E. Jacoby, 2015 .

The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research

Barbara Zdrazil, Ronald Siebes, Maria Isabel Loza, 2014, PloS one.

On scaffolds and hopping in medicinal chemistry.

Nathan Brown, Edgar Jacoby, E. Jacoby, 2006, Mini reviews in medicinal chemistry.

The role of computational methods in the identification of bioactive compounds.

Meir Glick, Edgar Jacoby, M. Glick, 2011, Current opinion in chemical biology.

Structure and Dynamics of a Protein Assembly.1H-NMR Studies of the 36 kDaR6Insulin Hexamer

A. Stern, E. Jacoby, M. Weiss, 1996 .

Structure and dynamics of a protein assembly. 1H-NMR studies of the 36 kDa R6 insulin hexamer.

A. Stern, E. Jacoby, M. Weiss, 1996, Journal of molecular biology.

Abstract 1256: JNJ-74856665, a novel DHODH inhibitor, mediates potent anti-leukemic activity and differentiationin vitroandin vivo

E. Jacoby, T. Bush, S. Kuduk, 2021, Experimental and Molecular Therapeutics.

Modeling of G-protein coupled receptors with bacteriorhodopsin as a template. A novel approach based on interaction energy differences.

E. Jacoby, P. Krüger, M. Engels, 1994, Journal of receptor research.

A Collection of Robust Organic Synthesis Reactions for In Silico Molecule Design

Markus Hartenfeller, Gisbert Schneider, Edgar Jacoby, 2011, J. Chem. Inf. Model..

Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks

Markus Hartenfeller, Gisbert Schneider, Edgar Jacoby, 2012, J. Chem. Inf. Model..

Annotating and mining the ligand-target chemogenomics knowledge space

Edgar Jacoby, Ansgar Schuffenhauer, E. Jacoby, 2004 .

Molecular lipophilicity in protein modeling and drug design.

Edgar Jacoby, Roman G Efremov, John P Priestle, 2007, Current medicinal chemistry.

An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design

Ruedi Stoop, Edgar Jacoby, Ansgar Schuffenhauer, 2002, J. Chem. Inf. Comput. Sci..

Protocols for the Design of Kinase‐focused Compound Libraries

Christophe Meyer, Edgar Jacoby, Berthold Wroblowski, 2018, Molecular informatics.

Docking of ATP to Ca-ATPase: Considering Protein Domain Motions

Edgar Jacoby, Timothy V. Pyrkov, Yuri A. Kosinsky, 2007, J. Chem. Inf. Model..

Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode.

E. Jacoby, Philipp Holzer, P. Furet, 2015, Bioorganic & medicinal chemistry letters.

Scientific competency questions as the basis for semantically enriched open pharmacological space development.

Emiliano Cuadrado Rodríguez, Antony J. Williams, S. Pettifer, 2013, Drug discovery today.

Accessing the Open PHACTS Discovery Platform with Workflow Tools.

Daniela Digles, Edgar Jacoby, Andrei Caracoti, 2018, Methods in molecular biology.

Knowledge-based virtual screening: application to the MDM4/p53 protein-protein interaction.

Nathan Brown, Edgar Jacoby, Caroline Engeloch, 2009, Methods in molecular biology.

Chemogenomics

E. Jacoby, 2009, Methods in Molecular Biology.

Chemogenomics knowledge-based strategies in drug discovery.

Edgar Jacoby, Ansgar Schuffenhauer, Philipp Floersheim, 2003, Drug news & perspectives.

A Small-Molecule Dengue Virus Entry Inhibitor

E. Jacoby, S. Vasudevan, W. Schul, 2009, Antimicrobial Agents and Chemotherapy.

Key aspects of the Novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection.

Peter Meier, Pierre Acklin, Kamal Azzaoui, 2005, Current topics in medicinal chemistry.

New Scoring Functions for Virtual Screening from Molecular Dynamics Simulations with a Quantum‐Refined Force‐Field (QRFF‐MD). Application to Cyclin‐Dependent Kinase 2.

Alessandro Curioni, Eric Vangrevelinghe, Tiziana Mordasini, 2006 .