[HTML][HTML] Computational methods in drug discovery

SP Leelananda, S Lindert - Beilstein journal of organic …, 2016 - beilstein-journals.org
The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Deep learning for reconstructing protein structures from cryo-EM density maps: Recent advances and future directions

N Giri, RS Roy, J Cheng - Current opinion in structural biology, 2023 - Elsevier
Abstract Cryo-Electron Microscopy (cryo-EM) has emerged as a key technology to determine
the structure of proteins, particularly large protein complexes and assemblies in recent …

Atomic-accuracy models from 4.5-Å cryo-electron microscopy data with density-guided iterative local refinement

F DiMaio, Y Song, X Li, MJ Brunner, C Xu… - Nature …, 2015 - nature.com
We describe a general approach for refining protein structure models on the basis of cryo-
electron microscopy maps with near-atomic resolution. The method integrates Monte Carlo …

Advances in the molecular dynamics flexible fitting method for cryo-EM modeling

R McGreevy, I Teo, A Singharoy, K Schulten - Methods, 2016 - Elsevier
Abstract Molecular Dynamics Flexible Fitting (MDFF) is an established technique for fitting
all-atom structures of molecules into corresponding cryo-electron microscopy (cryo-EM) …