In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling
Pharmacology over the past 100 years has had a rich tradition of scientists with the ability to
form qualitative or semi‐quantitative relations between molecular structure and activity in …
form qualitative or semi‐quantitative relations between molecular structure and activity in …
Homology modeling in drug discovery: current trends and applications
CN Cavasotto, SS Phatak - Drug discovery today, 2009 - Elsevier
As structural genomics (SG) projects continue to deposit representative 3D structures of
proteins, homology modeling methods will play an increasing role in structure-based drug …
proteins, homology modeling methods will play an increasing role in structure-based drug …
Structure-based prediction of protein–protein interactions on a genome-wide scale
The genome-wide identification of pairs of interacting proteins is an important step in the
elucidation of cell regulatory mechanisms,. Much of our present knowledge derives from …
elucidation of cell regulatory mechanisms,. Much of our present knowledge derives from …
Comparative protein structure modeling using MODELLER
B Webb, A Sali - Current protocols in bioinformatics, 2016 - Wiley Online Library
Comparative protein structure modeling predicts the three‐dimensional structure of a given
protein sequence (target) based primarily on its alignment to one or more proteins of known …
protein sequence (target) based primarily on its alignment to one or more proteins of known …
Statistical potential for assessment and prediction of protein structures
Protein structures in the Protein Data Bank provide a wealth of data about the interactions
that determine the native states of proteins. Using the probability theory, we derive an atomic …
that determine the native states of proteins. Using the probability theory, we derive an atomic …
The SWISS-MODEL Repository and associated resources
Abstract SWISS-MODEL Repository (http://swissmodel. expasy. org/repository/) is a
database of 3D protein structure models generated by the SWISS-MODEL homology …
database of 3D protein structure models generated by the SWISS-MODEL homology …
[HTML][HTML] Population genomics reveal recent speciation and rapid evolutionary adaptation in polar bears
Polar bears are uniquely adapted to life in the High Arctic and have undergone drastic
physiological changes in response to Arctic climates and a hyperlipid diet of primarily …
physiological changes in response to Arctic climates and a hyperlipid diet of primarily …
Protein structure modeling with MODELLER
N Eswar, D Eramian, B Webb, MY Shen… - Structural proteomics: high …, 2008 - Springer
Genome sequencing projects have resulted in a rapid increase in the number of known
protein sequences. In contrast, only about one-hundredth of these sequences have been …
protein sequences. In contrast, only about one-hundredth of these sequences have been …
ModBase, a database of annotated comparative protein structure models and associated resources
U Pieper, BM Webb, GQ Dong… - Nucleic acids …, 2014 - academic.oup.com
Abstract ModBase (http://salilab. org/modbase) is a database of annotated comparative
protein structure models. The models are calculated by ModPipe, an automated modeling …
protein structure models. The models are calculated by ModPipe, an automated modeling …
Progress and challenges in protein structure prediction
Y Zhang - Current opinion in structural biology, 2008 - Elsevier
Depending on whether similar structures are found in the PDB library, the protein structure
prediction can be categorized into template-based modeling and free modeling. Although …
prediction can be categorized into template-based modeling and free modeling. Although …