Daylight Summer School 2001, June 5-7, Santa Fe, NM
References to documentation, papers, presentations, e-mails etc for each topic
Languages
SMILES
- SMILES Home Page.
-
Daylight Theory Manual: SMILES-A Simplified Chemical Language
-
Daylight Theory Manual: SMILES Extensions for Reactions
- SMILES, A chemical language and information-system. 1. Introductions
to methodology and encoding rules, Weininger D.
ABSTRACT
- SMILES 2. Algorithm for generation of unique SMILES notation,
Weininger D, Weininger A, Weininger JL.
ABSTRACT
- SMILES 3. Depict: Graphical depiction of chemical structures",
Weininger D. ABSTRACT
SMARTS
- SMARTS, Daylight Theory Manual
- Frequently Asked Questions, SMARTS: Examples
- Frequently Asked Questions, "Some SMILES/SMARTS Searching Subtleties"
- Dave Weininger, Daylight NewsGroup, A Lesson in Smarts
- Recursive SMARTS,Daylight Theory Manual.
- 1st-class SMARTS patterns, Sayle R, EuroMUG'97.
- "Recursive SMARTS for Synthetic Chemists", Skillman, J., MUG'98.
Packages
Substructure, Superstructure and Similarity Searching
- Merlin User Guide
- Thor User Guide
- Introduction to Tversky similarity measure, John
Bradshaw, MUG'97.
PCModels, clogp, cmr
-
Frequently Asked Questions: PCModels FAQ
- The History of the Development of CLOGP, Leo A, MUG'98.
- "Comparison of programs that calculate octanol-water logP using Starlist", Martin
Y, MUG'98.
Clustering Package
- Daylight Clustering Manual.
- Frequently Asked Questions:
Clustering Steps"
-
Frequently Asked Questions: meargeneighbors vs. nearneighbors-update_file
- Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection,
Brown RD, Martin YC. ABSTRACT
- "Algorithm5: A Procedure for Fuzzy Similarity Clustering", Doman, T, MUG'96.
- Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries, Downs GM, Barnard JM. ABSTRACT.
- Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery, Martin EJ, Blaney JM, Siani MA, Spellmeyer DC, Wong AK, Moos WH.
ABSTRACT
- CLUE: A GUI for cluster browsing", O'Donnell, TJ, MUG'96.
- Enhancing the diversity of a corporate database using chemical database
clustering and analysis", Shemetulskis NE, Dunbar JB JR, Dunbar BW, Moreland DW, Humblet C. ABSTRACT
Rubicon
- Rubicon Reference Manual
Oracle Cartridge
-
Daylight Chemistry Cartridge,Jack Delany, MUG'00.
- Daylight Chemistry Cartridge, Jack Delany, EuroMUG'99.
- Dayblob: an ORDBMS-oriented chemical information
package, Dave Weininger, MUG'99.
Special Interest Topics
Combinatorial Chemistry
- Implementation of a System for Reagent Selection and Library Enumeration, Profiling and Design,
Leach, Andrew R., Bradshaw J., Green, Darren V.S., Hann Michael M., Delany, John J. ABSTRACT
- A Reaction Based Combinatorial Synthesis Tracking System - Implemented with Java and the Daylight Reaction Toolkit",
Liu, M., Tang T., MUG'98.
- "Selecting Combinatorial Libraries to Optimise Diversity and Physical Properties", Gillet, V, Willett, P, Bradshaw J, Green D, EuroMUG'97.
- "RECAP - Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments", Lewell, XQ, Duncan J, Watson S, Hann, M, EuroMUG'97.
- Use of Markush Structure Techniques to Avoid Enumeration in Diversity Analysis of Large Combinatorial Libraries, Barnard, J, Downs, G, MUG'97.
- The Use of Sub-Templates and Super-Templates in Drug Discovery,
Geremia, JM, Eyermann CJ, MUG'97.
Daylight Chemical Information Systems Inc.
support@daylight.com