Frequently Asked Questions
Where is Leadscope being used?
What is Leadscope being used for?
Who uses Leadscope?
How do I load structures and data into Leadscope?
How many compounds can I import into Leadscope?
What properties does Leadscope calculate?
Can I add extensions to the hierarchy?
Can I export data and informatics results?
Can I view datasets side-by-side?
Can I sort the hierarchy?
How does Leadscope group compounds?
How can I search the databases?
Can I filter my data?
Can I correlate activity (or other biological information) to structures?
Where is Leadscope being used?
Leadscope is being used throughout the pharmaceutical, biotechnology, consumer products and chemical industries as well as regulatory agencies around the world.
What is Leadscope being used for?
Leadscope is being used to analyze datasets of chemical structures and related biological or toxicity data. It is the fastest way to become familiar with your compound collection. It is being used for data analysis in the following areas: high-throughput screening, lead optimization, compound acquisition, structure-based data mining and in silico toxicology.
Who uses Leadscope?
Leadscope is being used by medicinal chemists, computational chemists, chemoinformaticians as well as toxicologists and regulators.
How do I load structures and data into Leadscope?
Leadscope has an easy-to-use wizard for importing structures and data into the software. Structures and/or data can be loaded from an SD file and data can be loaded from a text file, such as a CSV file.
How many compounds can I import into Leadscope?
Leadscope markets a number of products and each have different limits on the number of compounds that can be loaded. Leadscope Data Manager can load up to 10,000 compounds; Leadscope Personal and Leadscope Hosted can load up to 100,000. There is no limit on the number of compounds that can be loaded into Leadscope Enterprise.
What properties does Leadscope calculate?
Leadscope automatically calculates the following properties for all compounds imported into the Leadscope software: aLogP, polar surface area, number of hydrogen bond donors, number of hydrogen bond acceptors, number of rotatable bonds, molecular weight of the parent compound, molecular weight, number of atoms (for the parent compound) and Lipinski score.
Can I add extensions to the hierarchy?
The Leadscope chemical feature hierarchy can be extended using with your own branches of substructures, such as toxic groups or privileged fragments. These branches should be defined using an SD file.
Can I export data and informatics results?
Structures and data, along with informatics results can be exported in a number of file formats, including SD files, text files and Word RTF documents.
Can I view datasets side-by-side?
Multiple properties for the same set of compounds can be analyzed using the chemical hierarchy. Additionally, multiple sets of compounds can be compared using the common chemical substructure hierarchy.
Can I sort the hierarchy?
The chemical structure hierarchy can be sorted according to the z-score, the mean activity or the frequency.
How does Leadscope group compounds?
Leadscope provides a number of ways to group a set of compounds, including the chemical feature hierarchy (27,000 named substructures), recursive partitioning/simulated annealing (a method for identifying active classes characterized by combinations of structural features), structure-based clustering and dynamically-generated significant scaffolds or substructures.
How can I search the databases?
Leadscope provides structure-based searching (names, substructure, similarity, exact), content based searching (numeric or text searches for any data imported), as well as specific searching for the Leadscope Toxicity and the Leadscope Known Drugs Content Modules. Boolean combinations of any of these searches can be executed and saved.
Can I filter my data?
Any data that has been calculated by Leadscope or imported into the program can be used to dynamically filter the collections of chemical structures.
Can I correlate activity (or other biological information) to structures?
Chemical structure groups can be annotated showing where there is unusually high or low levels of activity associated with that set of compounds.
