Problems: Difference between revisions
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* prepare new distribution | * prepare new distribution | ||
* documentation | * documentation | ||
* "collisions" | |||
* inline out of box detection | |||
* ligand internal energy | |||
* write out multiple structures for PLOP | |||
== DUD == | == DUD == | ||
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* documentation | * documentation | ||
== | == Infrastructure == | ||
* more disk space on line | * more disk space on line | ||
= Scientific Problems = | = Scientific Problems = | ||
== Docking == | == Docking == | ||
* treatment of entropy | |||
* treatment of receptor desolvation | |||
* treatment of induced-fit effects | |||
* ligand internal energy | |||
= Philosophical Problems = | = Philosophical Problems = | ||
* | * | ||
* | * | ||
* | * |
Revision as of 21:55, 12 February 2009
Technical Problems
Technical problems can be fixed algorithmically. Scientific problems may also be technical, but what differentiates them is that I cannot describe algorithmically how to solve them. Instead, we should take an experimental approach, probably trying at least two different ways, and seeing which works best. Philosophical problems in this context means that I am not even sure how to phrase a scientific question or a testable hypothesis, but I recognize that there is a problem.
ZINC
- Molecule duplication
- Incorrect representation
- Missing representation
- Out of date catalogs
- Broken molecules
- Probably incorrect enumeration/sampling of stereochemistry both R/S and E/Z
- incorrect treatment of protonation and tautomerization in some cases
- search way too slow
- SEA index out of date
- activity annotations out of date
- links to supplier web sites sometimes broken
- documentation
- tutorials
- protocols
- describe the pipeline on-line
- get the new paper out
DOCK Blaster
- documentation
- tutorials
- protocols
- get the paper out
DOCK 6.2
- new release
- clean up documentation
DOCK 3.5.54
- prepare new distribution
- documentation
- "collisions"
- inline out of box detection
- ligand internal energy
- write out multiple structures for PLOP
DUD
- more systems
- get the new paper out
- new ways of choosing decoys
- new release
DOCK Tools
- documentation
Infrastructure
- more disk space on line
Scientific Problems
Docking
- treatment of entropy
- treatment of receptor desolvation
- treatment of induced-fit effects
- ligand internal energy