Alignment-Independent Comparison of Binding Sites Based on DrugScore Potential Fields Encoded by 3D Zernike DescriptorsNISIUS, Britta; GOHLKE, Holger.Journal of chemical information and modeling. 2012, Vol 52, Num 9, pp 2339-2347, issn 1549-9596, 9 p.Article

Drugscore meets CoMFA: Adaptation of Fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular proteinGOHLKE, Holger; KLEBE, Gerhard.Journal of medicinal chemistry (Print). 2002, Vol 45, Num 19, pp 4153-4170, issn 0022-2623Article

Docking into knowledge-based potential fields: A comparative evaluation of DrugScoreSOTRIFFER, Christoph A; GOHLKE, Holger; KLEBE, Gerhard et al.Journal of medicinal chemistry (Print). 2002, Vol 45, Num 10, pp 1967-1970, issn 0022-2623Article

Improving binding mode predictions by docking into protein-specifically adapted potential fieldsRADESTOCK, Sebastian; BÖHM, Markus; GOHLKE, Holger et al.Journal of medicinal chemistry (Print). 2005, Vol 48, Num 17, pp 5466-5479, issn 0022-2623, 14 p.Article

Modulating Protein-Protein Interactions: From Structural Determinants of Binding to Druggability Prediction to Application : Drugs on Protein-Protein InteractionsMETZ, Alexander; CIGLIA, Emanuele; GOHLKE, Holger et al.Current pharmaceutical design (Print). 2012, Vol 18, Num 30, pp 4630-4647, issn 1381-6128, 18 p.Article

How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein―Protein Interfaces?KRÜGER, Dennis M; JESSEN, Gisela; GOHLKE, Holger et al.Journal of chemical information and modeling. 2012, Vol 52, Num 11, pp 2807-2811, issn 1549-9596, 5 p.Article

A Normal Mode-Based Geometric Simulation Approach for Exploring Biologically Relevant Conformational Transitions in ProteinsAHMED, Aqeel; RIPPMANN, Friedrich; BARNICKEL, Gerhard et al.Journal of chemical information and modeling. 2011, Vol 51, Num 7, pp 1604-1622, issn 1549-9596, 19 p.Article

DrugScore^CSD-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity predictionVELEC, Hans F. G; GOHLKE, Holger; KLEBE, Gerhard et al.Journal of medicinal chemistry (Print). 2005, Vol 48, Num 20, pp 6296-6303, issn 0022-2623, 8 p.Article

From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein―Protein Interaction Inhibitors Targeting Acute Myeloid LeukemiaMETZ, Alexander; SCHANDA, Julia; GREZ, Manuel et al.Journal of chemical information and modeling. 2013, Vol 53, Num 9, pp 2197-2202, issn 1549-9596, 6 p.Article

HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical SimulationsFULLE, Simone; CHRIST, Nina Alexandra; KESTNER, Eva et al.Journal of chemical information and modeling. 2010, Vol 50, Num 8, pp 1489-1501, issn 1549-9596, 13 p.Article

Dimer-tetramer transition controls RUNX1/ETO leukemogenic activityWICHMANN, Christian; BECKER, Yvonne; GOHLKE, Holger et al.Blood. 2010, Vol 116, Num 4, pp 603-613, issn 0006-4971, 11 p.Article

Assessing scoring functions for protein-ligand interactionsFERRARA, Philippe; GOHLKE, Holger; PRICE, Daniel J et al.Journal of medicinal chemistry (Print). 2004, Vol 47, Num 12, pp 3032-3047, issn 0022-2623, 16 p.Article

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and FunctionPFLEGER, Christopher; PRAKASH CHANDRA RATHI; KLEIN, Doris L et al.Journal of chemical information and modeling. 2013, Vol 53, Num 4, pp 1007-1015, issn 1549-9596, 9 p.Article

Modular Solid-Phase Synthesis of Teroxazoles as a Class of α-Helix MimeticsPINTO GOMES, Cristiano; METZ, Alexander; BATS, Jan W et al.European journal of organic chemistry (Print). 2012, Num 17, pp 3270-3277, issn 1434-193X, 8 p.Article

Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein—Protein InterfaceMETZ, Alexander; PFLEGER, Christopher; KOPITZ, Hannes et al.Journal of chemical information and modeling. 2012, Vol 52, Num 1, pp 120-133, issn 1549-9596, 14 p.Article

Pocket-Space Maps To Identify Novel Binding-Site Conformations in ProteinsCRAIG, Ian R; PFLEGER, Christopher; GOHLKE, Holger et al.Journal of chemical information and modeling. 2011, Vol 51, Num 10, pp 2666-2679, issn 1549-9596, 14 p.Article

Synthesis and nicotinic binding studies on enantiopure diazine analogues of the novel (2-Chloro-5-pyridyl)-9-azabicyclo[4.2.1]non-2-ene UB-165GOHLKE, Holger; GÜNDISCH, Daniela; SCHWARZ, Simone et al.Journal of medicinal chemistry (Print). 2002, Vol 45, Num 5, pp 1064-1072, issn 0022-2623Article

Understanding the Inhibitory Effect of Highly Potent and Selective Archazolides Binding to the Vacuolar ATPaseDREISIGACKER, Sandra; LATE, Dorota; BOCKELMANN, Svenja et al.Journal of chemical information and modeling. 2012, Vol 52, Num 8, pp 2265-2272, issn 1549-9596, 8 p.Article

Transport of peptidomimetic thrombin inhibitors with a 3-amidino-phenylalanine structure : Permeability and efflux mechanism in monolayers of a human intestinal cell line (Caco-2)KAMM, Walter; HAUPTMANN, Jörg; BEHRENS, Isabel et al.Pharmaceutical research. 2001, Vol 18, Num 8, pp 1110-1118, issn 0724-8741Article

Target Flexibility : An Emerging Consideration in Drug Discovery and DesignCOZZINI, Pietro; KELLOGG, Glen E; OROZCO, Modesto et al.Journal of medicinal chemistry (Print). 2008, Vol 51, Num 20, pp 6237-6255, issn 0022-2623, 19 p.Article

Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand DiffusionGOHLKE, Holger; HERGERT, Ulrike; MEYER, Tatu et al.Journal of chemical information and modeling. 2013, Vol 53, Num 10, pp 2493-2498, issn 1549-9596, 6 p.Article

3D QSAR analyses-guided rational design of novel ligands for the (α4)₂(β2)₃ nicotinic acetylcholine receptorGOHLKE, Holger; SCHWARZ, Simone; GÜNDISCH, Daniela et al.Journal of medicinal chemistry (Print). 2003, Vol 46, Num 11, pp 2031-2048, issn 0022-2623, 18 p.Article