David L. Mobley - Citegraph

Author Info

Name	Affiliation	Papers
DAVID L. MOBLEY	Univ Calif Irvine, Dept Pharmaceut Sci, Irvine, CA 92697 USA	35
Collaborators	Citations	PageRank
126	219	20.01
Referers	Referees	References
462	361	204

Search Limit

100462

Publications (35 rows)

Collaborators (100 rows)

Referers (100 rows)

Referees (100 rows)

Title	Citations	PageRank	Year
Automated high throughput pK(a) and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge	0	0.34	2021
Sampl7 Host-Guest Challenge Overview: Assessing The Reliability Of Polarizable And Non-Polarizable Methods For Binding Free Energy Calculations	2	0.36	2021
Overview Of The Sampl6 Pk(A) Challenge: Evaluating Small Molecule Microscopic And Macroscopic Pk(A) Predictions	1	0.35	2021
Enhancing Water Sampling Of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo	1	0.41	2021
Optimal Designs For Pairwise Calculation: An Application To Free Energy Perturbation In Minimizing Prediction Variability	0	0.34	2020
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors.	0	0.34	2020
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.	1	0.35	2020
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.	2	0.37	2020
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.	1	0.35	2020
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.	0	0.34	2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid	0	0.34	2019
Assessing the conformational equilibrium of carboxylic acid via QM and MD studies on acetic acid.	0	0.34	2019
Overview of the SAMPL6 host–guest binding affinity prediction challenge	8	0.49	2018
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.	0	0.34	2018
SAMPL6 challenge results from a predictions based on a general Gaussian process model.	0	0.34	2018
pK a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.	1	0.35	2018
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.	3	0.43	2017
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.	0	0.34	2017
Overview adcm43.bhtof the SAMPL5 host-guest challenge: Are we doing better?	0	0.34	2017
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.	1	0.36	2016
Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge	1	0.35	2016
Is Ring Breaking Feasible in Relative Binding Free Energy Calculations?	3	0.41	2015
Guidelines for the analysis of free energy calculations.	10	0.75	2015
A Python tool to set up relative free energy calculations in GROMACS	3	0.43	2015
Interrogating HIV integrase for compounds that bind- a SAMPL challenge.	8	0.55	2014
Box size effects are negligible for solvation free energies of neutral solutes.	0	0.34	2014
Blind prediction of solvation free energies from the SAMPL4 challenge.	33	1.55	2014
FreeSolv: a database of experimental and calculated hydration free energies, with input files.	17	0.77	2014
The SAMPL4 host–guest blind prediction challenge: an overview	36	1.45	2014
Blind prediction of HIV integrase binding from the SAMPL4 challenge.	21	0.93	2014
Erratum to: Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.	14	1.32	2013
Lead optimization mapper: automating free energy calculations for lead optimization.	11	0.85	2013
Let's get honest about sampling.	8	0.58	2012
Alchemical prediction of hydration free energies for SAMPL.	12	0.92	2012
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.	21	1.61	2010