A model binding site for testing scoring functions in molecular docking (Q27639604)

object named as

Brian K Shoichet

0 references

author name string

Binqing Q Wei

0 references

Walter A Baase

0 references

Larry H Weaver

Journal of Molecular Biology

0 references

language of work or name

English

0 references

publication date

13 September 2002

0 references

published in

0 references

volume

322

0 references

issue

0 references

page(s)

339-55

0 references

cites work

Statistical potentials and scoring functions applied to protein-ligand binding

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

A new method for predicting binding affinity in computer-aided drug design

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Improved scoring of ligand-protein interactions using OWFEG free energy grids

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Structure-based inhibitor design by using protein models for the development of antiparasitic agents

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Structure-based discovery of inhibitors of thymidylate synthase

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

The discovery of steroids and other novel FKBP inhibitors using a molecular docking program

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Inhibitors of kinesin activity from structure-based computer screening

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

The Binding Database: data management and interface design

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Ligand-protein database: linking protein-ligand complex structures to binding data

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

A cavity-containing mutant of T4 lysozyme is stabilized by buried benzene

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Energetic origins of specificity of ligand binding in an interior nonpolar cavity of T4 lysozyme

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Docking molecules by families to increase the diversity of hits in database screens: computational strategy and experimental evaluation

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Automated docking with grid-based energy evaluation

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Development and validation of a genetic algorithm for flexible docking

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Receptor-based 3D QSAR analysis of estrogen receptor ligands--merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Flexible ligand docking using conformational ensembles

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Ligand solvation in molecular docking.

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

A geometric approach to macromolecule-ligand interactions

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Specificity of ligand binding in a buried nonpolar cavity of T4 lysozyme: linkage of dynamics and structural plasticity

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Structural analysis of a non-contiguous second-site revertant in T4 lysozyme shows that increasing the rigidity of a protein can enhance its stability

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

The inclusion of electrostatic hydration energies in molecular mechanics calculations

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

On the probability of finding a water molecule in a nonpolar cavity

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Use of NMR to detect water within nonpolar protein cavities

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

The heat capacity of proteins

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Molecular docking using shape descriptors

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Rapid and efficient site-specific mutagenesis without phenotypic selection

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Second-site revertants of an inactive T4 lysozyme mutant restore activity by restructuring the active site cleft

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Control of enzyme activity by an engineered disulfide bond

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Rapid measurement of binding constants and heats of binding using a new titration calorimeter

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

A New Ultrasensitive Scanning Calorimeter

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Context-dependent protein stabilization by methionine-to-leucine substitution shown in T4 lysozyme

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Multiwire area X-ray diffractometers

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Analytical molecular surface calculation

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5

Phage T4 lysozyme Physical properties and reversible unfolding

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0022-2836%2802%2900777-5