A new concept for multidimensional selection of ligand conformations (MultiSelect) and multidimensional scoring (MultiScore) of protein-ligand binding affinities.

By G. Terp, Bent Nagstrup Johansen, I. Christensen, Flemming Jørgensen. 2001

95 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Organic Chemistry, Pharmacology, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Shengyou Huang
2. Xiaoqin Zou
3. Marcel L. Verdonk
4. Haim J. Wolfson
5. Ruth Nussinov
6. Pedro Alexandrino Fernandes
7. Maria João Ramos
8. Sérgio Filipe Sousa

In Organic Chemistry

1. Shengyou Huang
2. Xiaoqin Zou
3. Pedro Alexandrino Fernandes
4. Maria João Ramos
5. Sérgio Filipe Sousa
6. Jason C. Cole
7. Christopher W. Murray
8. Maria Batool

In Pharmacology

1. Ruth Nussinov
2. Shengyou Huang
3. Xiaoqin Zou

In Computational Chemistry & Drug Discovery

1. Shengyou Huang
2. Xiaoqin Zou
3. Marcel L. Verdonk
4. Jason C. Cole
5. António J. M. Ribeiro
6. Rui P. P. Neves
7. Pedro Alexandrino Fernandes
8. Silvia A. Martins

Citations in the corpus

• Improved protein–ligand docking using GOLD (2003, methodology): “27 The examples of consensus scoring that are most relevant to this work are articles by Hoffman et al. 28 and Gohlke et al. 29 ; both represent examples of simple rescoring and reranking of docking solutions with a second scoring function.”
• Advances and Challenges in Protein-Ligand Docking (2010, methodology): “MultiScore and X-Cscore are two examples of consensus scoring methods [121,152].”
• Principles of docking: An overview of search algorithms and a guide to scoring functions (2002, background): “Similar approaches have also been taken by Bissantz et al. 33 and Terp et al. 260 In Terp et al.’s study, eight different scoring functions have been combined with the aim of improving the prediction of protein-ligand binding conformations and affinities.”
• Protein-ligand docking in the new millennium--a retrospective of 10 years in the field. (2013, background): “Historically, most of these comparisons have been made in terms of their ability to reproduce the X-ray pose of selected ligands [8, 18, 21, 32-50], their capability to predict binding free energies from the best-scored pose [16, 21, 24, 27, 28, 35, 51-56], or their ability to identify known binders”
• Protein–ligand docking: Current status and future challenges (2006, background): “However, despite this possible drawback several studies have demonstrated the success of consensus scoring methods in relation to the use individual functions schemes.(10,14,70) X-CSCORE,(63) which combines the PMF, ChemScore, and FlexX scoring functions with”