3D-QSAR in drug design-a review
J Verma, VM Khedkar… - Current topics in medicinal …, 2010 - ingentaconnect.com
Quantitative structure-activity relationships (QSAR) have been applied for decades in the
development of relationships between physicochemical properties of chemical substances …
development of relationships between physicochemical properties of chemical substances …
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 …
QSAR modeling: where have you been? Where are you going to?
A Cherkasov, EN Muratov, D Fourches… - Journal of medicinal …, 2014 - ACS Publications
Quantitative structure–activity relationship modeling is one of the major computational tools
employed in medicinal chemistry. However, throughout its entire history it has drawn both …
employed in medicinal chemistry. However, throughout its entire history it has drawn both …
TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions
Although deep learning approaches have had tremendous success in image, video and
audio processing, computer vision, and speech recognition, their applications to three …
audio processing, computer vision, and speech recognition, their applications to three …
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Abstract The Online Chemical Modeling Environment is a web-based platform that aims to
automate and simplify the typical steps required for QSAR modeling. The platform consists of …
automate and simplify the typical steps required for QSAR modeling. The platform consists of …
Classification of current scoring functions
J Liu, R Wang - Journal of chemical information and modeling, 2015 - ACS Publications
Scoring functions are a class of computational methods widely applied in structure-based
drug design for evaluating protein–ligand interactions. Dozens of scoring functions have …
drug design for evaluating protein–ligand interactions. Dozens of scoring functions have …
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
MD Eldridge, CW Murray, TR Auton, GV Paolini… - Journal of computer …, 1997 - Springer
This paper describes the development of a simple empirical scoringfunction designed to
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …
Molecular similarity: a key technique in molecular informatics
Molecular Informatics utilises many ideas and concepts to find relationships between
molecules. The concept of similarity, where molecules may be grouped according to their …
molecules. The concept of similarity, where molecules may be grouped according to their …
Challenges, applications, and recent advances of protein-ligand docking in structure-based drug design
SZ Grinter, X Zou - Molecules, 2014 - mdpi.com
The docking methods used in structure-based virtual database screening offer the ability to
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …
Integration of element specific persistent homology and machine learning for protein‐ligand binding affinity prediction
Protein‐ligand binding is a fundamental biological process that is paramount to many other
biological processes, such as signal transduction, metabolic pathways, enzyme …
biological processes, such as signal transduction, metabolic pathways, enzyme …