Docking optimization, variance and promiscuity for large-scale drug-like chemical space using high performance computing architectures
RE Trager, P Giblock, S Soltani, AA Upadhyay… - Drug discovery today, 2016 - Elsevier
Highlights•We review advances in docking from a computer architecture perspective.•We
demonstrate docking setup, using the wrapper code approach to optimize the DOCK …
demonstrate docking setup, using the wrapper code approach to optimize the DOCK …
[图书][B] Methods and algorithms for molecular docking-based drug design and discovery
S Dastmalchi - 2016 - books.google.com
The role of technology in the medical field has resulted in significant developments within
the pharmaceutical industry. Computational approaches have emerged as a crucial method …
the pharmaceutical industry. Computational approaches have emerged as a crucial method …
Optimizing the affinity and specificity of ligand binding with the inclusion of solvation effect
Solvation effect is an important factor for protein–ligand binding in aqueous water. Previous
scoring function of protein–ligand interactions rarely incorporates the solvation model into …
scoring function of protein–ligand interactions rarely incorporates the solvation model into …
Scoring functions of protein-ligand interactions
Scoring function of protein-ligand interactions is used to recognize the “native” binding pose
of a ligand on the protein and to predict the binding affinity, so that the active small …
of a ligand on the protein and to predict the binding affinity, so that the active small …
“Big Data” Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry
The Generalized Born (GB) solvent model is offering the best accuracy/computing effort ratio
yet requires drastic simplifications to estimate of the Effective Born Radii (EBR) in bypassing …
yet requires drastic simplifications to estimate of the Effective Born Radii (EBR) in bypassing …
[图书][B] Improving statistical mechanical solvation models for biomolecular applications
JA Johnson - 2016 - search.proquest.com
© 2016 Jesse A. Johnson ALL RIGHTS RESERVED Page 1 © 2016 Jesse A. Johnson ALL
RIGHTS RESERVED Page 2 Page 3 IMPROVING STATISTICAL MECHANICAL SOLVATION …
RIGHTS RESERVED Page 2 Page 3 IMPROVING STATISTICAL MECHANICAL SOLVATION …
Validação de métodos de Monte Carlo para avaliação de energia de interação proteína-ligante
VHR Nogueira - 2019 - teses.usp.br
Os sistemas biológicos macromoleculares são conhecidos por serem sistemas
interagentes. Essas interações são fundamentais para processos como comunicação …
interagentes. Essas interações são fundamentais para processos como comunicação …