The light and dark sides of virtual screening: what is there to know?
A Gimeno, MJ Ojeda-Montes… - International journal of …, 2019 - mdpi.com
Virtual screening consists of using computational tools to predict potentially bioactive
compounds from files containing large libraries of small molecules. Virtual screening is …
compounds from files containing large libraries of small molecules. Virtual screening is …
Molecular fingerprint similarity search in virtual screening
Molecular fingerprints have been used for a long time now in drug discovery and virtual
screening. Their ease of use (requiring little to no configuration) and the speed at which …
screening. Their ease of use (requiring little to no configuration) and the speed at which …
[PDF][PDF] Weisfeiler and leman go machine learning: The story so far
In recent years, algorithms and neural architectures based on the Weisfeiler–Leman
algorithm, a well-known heuristic for the graph isomorphism problem, have emerged as a …
algorithm, a well-known heuristic for the graph isomorphism problem, have emerged as a …
[HTML][HTML] DeepTox: toxicity prediction using deep learning
The Tox21 Data Challenge has been the largest effort of the scientific community to compare
computational methods for toxicity prediction. This challenge comprised 12,000 …
computational methods for toxicity prediction. This challenge comprised 12,000 …
Extended-connectivity fingerprints
D Rogers, M Hahn - Journal of chemical information and modeling, 2010 - ACS Publications
Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for
molecular characterization. Historically, topological fingerprints were developed for …
molecular characterization. Historically, topological fingerprints were developed for …
Open Babel: An open chemical toolbox
NM O'Boyle, M Banck, CA James, C Morley… - Journal of …, 2011 - Springer
Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …
chemical structures between different formats. While standard interchange formats exist (for …
TargetNet: a web service for predicting potential drug–target interaction profiling via multi-target SAR models
Drug–target interactions (DTIs) are central to current drug discovery processes and public
health fields. Analyzing the DTI profiling of the drugs helps to infer drug indications, adverse …
health fields. Analyzing the DTI profiling of the drugs helps to infer drug indications, adverse …
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 …
Virtual screening with AutoDock: theory and practice
S Cosconati, S Forli, AL Perryman… - Expert opinion on …, 2010 - Taylor & Francis
Importance of the field: Virtual screening is a computer-based technique for identifying
promising compounds to bind to a target molecule of known structure. Given the rapidly …
promising compounds to bind to a target molecule of known structure. Given the rapidly …
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods
Virtual screening is a widely used strategy in modern drug discovery and 2D fingerprint
similarity is an important tool that has been successfully applied to retrieve active …
similarity is an important tool that has been successfully applied to retrieve active …