Gerhard Klebe

Molecular Biology · 1994–2011

A researcher in the Science corpus: 14 papers; trusts 32 researchers and is trusted by 62 researchers here, as inferred from the citation graph.

Subfields

• Molecular Biology — 88 citations into it; #694 of 17,773 by trust here, #1,804 by citations
• Computational Theory and Mathematics — 79 citations into it; #525 of 12,182 by trust here, #176 by citations
• Computational Chemistry & Drug Discovery — 74 citations into it; #24 of 425 by trust here, #40 by citations
• Materials Chemistry — 41 citations into it; #1,355 of 11,513 by trust here, #3,180 by citations
• Computational Biology & Bioinformatics — 19 citations into it
• Organic Chemistry — 17 citations into it
• Radiology, Nuclear Medicine and Imaging — 13 citations into it
• Spectroscopy — 12 citations into it; #756 of 1,674 by trust here, #683 by citations

Whom Gerhard Klebe trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. Marcel L. Verdonk
2. Matthias Rarey
3. Manfred Hendlich
4. Hans-Joachim Böhm
5. Jason C. Cole
6. Holger Gohlke
7. Christopher W. Murray
8. Christopher A. Lipinski
9. Robin Taylor
10. Renxiao Wang

Who trusts Gerhard Klebe overall

1. Jean-Louis Reymond
2. Sean Ekins
3. Nicolas Moitessier
4. Zhong-Ru Xie
5. Lars Ruddigkeit
6. Jordi Mestres
7. I. Kapetanovic
8. Shengyou Huang
9. John B. O. Mitchell
10. Sérgio Filipe Sousa

Papers from Gerhard Klebe's perspective

Ordered by how strongly the researchers Gerhard Klebe trusts endorse each paper. Same corpus, a different order for every researcher.

1. A general and fast scoring function for protein-ligand interactions: a simplified potential approach.
2. The Protein Data Bank: a computer-based archival file for macromolecular structures.
3. \the Protein Data Bank: a Computer-based Archival Le for Macromolecular Structures,"
4. RASMOL: biomolecular graphics for all.
5. The Protein Data Bank: unifying the archive (Nucleic Acids Res.)
6. Structure-Based Strategies for Drug Design and Discovery
7. A new test set for validating predictions of protein–ligand interaction (Proteins: Structure, Function, and Bioinformatics)
8. A new approach to protein fold recognition
9. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
10. A method to identify protein sequences that fold into a known three-dimensional structure.

Their papers

• Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions. (2003) — 312 citations
• Knowledge-based scoring function to predict protein-ligand interactions. (2000) — 1,037 citations
• Virtual ligand screening: strategies, perspectives and limitations (2006) — 639 citations
• Assessing scoring functions for protein-ligand interactions. (2004) — 440 citations
• PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations (2007) — 1,956 citations
• Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. (2002) — 687 citations
• DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction. (2005) — 333 citations
• A new method to detect related function among proteins independent of sequence and fold homology. (2002) — 425 citations
• SFCscore: Scoring functions for affinity prediction of protein–ligand complexes (2008) — 111 citations
• DSX: A Knowledge-Based Scoring Function for the Assessment of Protein-Ligand Complexes (2011) — 276 citations
• A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. (2011) — 99 citations
• AffinDB: a freely accessible database of affinities for protein–ligand complexes from the PDB (2005) — 87 citations
• A fast flexible docking method using an incremental construction algorithm. (1996)
• Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures (1994)