(Q39671594)

13 September 2017

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function (English)

1 reference

13 September 2017

Matthias Rarey

11

0 references

Marcus Gastreich

object named as

Marcus Gastreich

9

0 references

author name string

Nadine Schneider

1

1 reference

13 September 2017

Sally Hindle

2

1 reference

13 September 2017

Gudrun Lange

3

1 reference

13 September 2017

Robert Klein

4

1 reference

13 September 2017

Jürgen Albrecht

5

1 reference

13 September 2017

Hans Briem

6

1 reference

13 September 2017

Kristin Beyer

7

1 reference

13 September 2017

Holger Claußen

8

1 reference

13 September 2017

Christian Lemmen

10

1 reference

13 September 2017

27 December 2011

1 reference

Journal of Computer - Aided Molecular Design

13 September 2017

1 reference

13 September 2017

26

1 reference

13 September 2017

6

1 reference

13 September 2017

701-723

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-011-9531-0

13 September 2017

0 references

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21 January 2018

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Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go.

21 January 2018

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Knowledge-based scoring function to predict protein-ligand interactions.

21 January 2018

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21 January 2018

PMF scoring revisited

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The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

21 January 2018

1 reference

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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

21 January 2018

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Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

21 January 2018

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Satisfying hydrogen bonding potential in proteins

21 January 2018

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Do all backbone polar groups in proteins form hydrogen bonds?

21 January 2018

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FURSMASA: a new approach to rapid scoring functions that uses a MD-averaged potential energy grid and a solvent-accessible surface area term with parameters GA fit to experimental data

21 January 2018

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Diverse, high-quality test set for the validation of protein-ligand docking performance.

21 January 2018

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A fast flexible docking method using an incremental construction algorithm.

21 January 2018

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Benchmarking sets for molecular docking

21 January 2018

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Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

21 January 2018

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Flexible docking under pharmacophore type constraints

21 January 2018

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LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads

21 January 2018

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Solvation energy in protein folding and binding

21 January 2018

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Hydrogen bonding and biological specificity analysed by protein engineering

21 January 2018

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Partitioning the loss in vancomycin binding affinity for D-Ala-D-Lac into lost H-bond and repulsive lone pair contributions

21 January 2018

1 reference

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Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity

21 January 2018

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Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation

21 January 2018

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PHENIX: a comprehensive Python-based system for macromolecular structure solution

21 January 2018

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Modeling of metal interaction geometries for protein-ligand docking.

21 January 2018

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A comparison of numerical integrating algorithms by trapezoidal, Lagrange, and spline approximation

21 January 2018

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Structure and mechanism of inosine monophosphate dehydrogenase in complex with the immunosuppressant mycophenolic acid

21 January 2018

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Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition

21 January 2018

1 reference

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Drawing the PDB: Protein-Ligand Complexes in Two Dimensions

21 January 2018

1 reference

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Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

21 January 2018

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Structure, physiological role, and specific inhibitors of human thymidine kinase 2 (TK2): present and future.

21 January 2018

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Pharmacology of competitive inhibitors of HMG-CoA reductase.

21 January 2018

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Structure-based design of potent, amidine-derived inhibitors of factor Xa: evaluation of selectivity, anticoagulant activity, and antithrombotic activity

21 January 2018

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Cyclin-dependent kinase 4 inhibitors as a treatment for cancer. Part 2: identification and optimisation of substituted 2,4-bis anilino pyrimidines

21 January 2018

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The protein kinase C inhibitor bisindolyl maleimide 2 binds with reversed orientations to different conformations of protein kinase A.

21 January 2018

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Towards an Integrated Description of Hydrogen Bonding and Dehydration: Decreasing False Positives in Virtual Screening with the HYDE Scoring Function

21 January 2018

1 reference

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NAOMI: on the almost trivial task of reading molecules from different file formats.

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22203423

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22203423

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Fast automated placement of polar hydrogen atoms in protein-ligand complexes

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22203423

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-011-9531-0

1 reference

journals/jcamd/SchneiderHLKABBCGLR12

13 September 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference