Warning: Undefined array key "mm" in /www/wwwroot/www.ai-bt.com/si.php on line 10 Deprecated: trim(): Passing null to parameter #1 ($string) of type string is deprecated in /www/wwwroot/www.ai-bt.com/si.php on line 10 Conformations and 3D pharmacophore searching.

Literature DB >> 24103800

Conformations and 3D pharmacophore searching.

Abstract

Year: 2010 PMID： 24103800 DOI： 10.1016/j.ddtec.2010.10.003

Source DB: PubMed Journal: Drug Discov Today Technol ISSN： 1740-6749

Keyword Cloud
Cited

× No keyword cloud information.

12 in total

1. Confab - Systematic generation of diverse low-energy conformers.

Authors: Noel M O'Boyle; Tim Vandermeersch; Christopher J Flynn; Anita R Maguire; Geoffrey R Hutchison
Journal: J Cheminform Date: 2011-03-16 Impact factor: 5.514

2. Accurate and efficient target prediction using a potency-sensitive influence-relevance voter.

Authors: Alessandro Lusci; Michael Browning; David Fooshee; Joshua Swamidass; Pierre Baldi
Journal: J Cheminform Date: 2015-12-29 Impact factor: 5.514

3. Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

Authors: Oya Gürsoy; Martin Smieško
Journal: J Cheminform Date: 2017-05-15 Impact factor: 5.514

4. Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA.

Authors: Giulio Poli; Thomas Seidel; Thierry Langer
Journal: Front Chem Date: 2018-06-19 Impact factor: 5.221

5. Comparative Molecular Dynamics Simulations Provide Insight Into Antibiotic Interactions: A Case Study Using the Enzyme L,L-Diaminopimelate Aminotransferase (DapL).

Authors: Lily E Adams; Patrick Rynkiewicz; Gregory A Babbitt; Jamie S Mortensen; Rachel A North; Renwick C J Dobson; André O Hudson
Journal: Front Mol Biosci Date: 2020-03-24

Conformations and 3D pharmacophore searching.

1. Confab - Systematic generation of diverse low-energy conformers.

2. Accurate and efficient target prediction using a potency-sensitive influence-relevance voter.

3. Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

4. Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA.

5. Comparative Molecular Dynamics Simulations Provide Insight Into Antibiotic Interactions: A Case Study Using the Enzyme L,L-Diaminopimelate Aminotransferase (DapL).

6. Molecular Geometry Prediction using a Deep Generative Graph Neural Network.

7. Efficient Amino Acid Conformer Search with Bayesian Optimization.

8. Bifunctional Inhibitors of Influenza Virus Neuraminidase: Molecular Design of a Sulfonamide Linker.

9. GEOM, energy-annotated molecular conformations for property prediction and molecular generation.

10. Plane of best fit: a novel method to characterize the three-dimensionality of molecules.