Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide (Q30864246)

27 June 2017

Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide (English)

1 reference

27 June 2017

Sameer Kawatkar

1

1 reference

27 June 2017

Hongming Wang

series ordinal

2

1 reference

27 June 2017

Ryszard Czerminski

series ordinal

3

1 reference

27 June 2017

Diane Joseph-McCarthy

series ordinal

4

1 reference

27 June 2017

3 June 2009

1 reference

Journal of Computer - Aided Molecular Design

27 June 2017

1 reference

27 June 2017

23

1 reference

27 June 2017

8

1 reference

27 June 2017

527-539

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-009-9281-4

27 June 2017

0 references

cites work

Is there a difference between leads and drugs? A historical perspective

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-009-9281-4

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-009-9281-4

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

21 January 2018

1 reference

12 December 2020

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

1 reference

12 December 2020

A ‘Rule of Three’ for fragment-based lead discovery?

1 reference

12 December 2020

Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing

1 reference

12 December 2020

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

1 reference

12 December 2020

Ligand efficiency: a useful metric for lead selection

1 reference

12 December 2020

Drugs for bad bugs: confronting the challenges of antibacterial discovery

1 reference

12 December 2020

Novel prostaglandin D synthase inhibitors generated by fragment-based drug design

1 reference

12 December 2020

Discovery of a novel warhead against beta-secretase through fragment-based lead generation

1 reference

12 December 2020

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

12 December 2020

ROCR: visualizing classifier performance in R

1 reference

12 December 2020

A critical assessment of docking programs and scoring functions

1 reference

12 December 2020

Structural and functional characterization of HQL-79, an orally selective inhibitor of human hematopoietic prostaglandin D synthase

1 reference

12 December 2020

Lead optimization via high-throughput molecular docking

1 reference

12 December 2020

Molecular properties that influence the oral bioavailability of drug candidates

1 reference

12 December 2020

Fragment-based discovery of the pyrazol-4-yl urea (AT9283), a multitargeted kinase inhibitor with potent aurora kinase activity

1 reference

12 December 2020

Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring

1 reference

12 December 2020

Investigation of MM-PBSA rescoring of docking poses

1 reference

12 December 2020

Tethering: fragment-based drug discovery

1 reference

12 December 2020

Property distribution of drug-related chemical databases.

1 reference

12 December 2020

On evaluating molecular-docking methods for pose prediction and enrichment factors

1 reference

12 December 2020

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1 reference

12 December 2020

Comparison of automated docking programs as virtual screening tools

1 reference

12 December 2020

Fragment-based lead discovery: leads by design

1 reference

12 December 2020

Novel procedure for modeling ligand/receptor induced fit effects.

1 reference

12 December 2020

Ligand efficiency indices as guideposts for drug discovery.

1 reference

12 December 2020

Protein-ligand docking against non-native protein conformers

1 reference

12 December 2020

Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency

1 reference

12 December 2020

The maximal affinity of ligands

1 reference

12 December 2020

An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZeneca's drug discovery programmes.

1 reference

12 December 2020

10.1007/S10822-009-9281-4

Identifiers

DOI

1 reference

journals/jcamd/KawatkarWCJ09

27 June 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference