FAQs
For questions not addressed by a support solution here, please Contact Us. Please do include a description of the problem as well as your operating system and version.
What can we help you with?
-
What is the difference between the GoldScore, ChemScore, ASP and ChemPLP scoring functions provided with GOLD?
… of hydrophobic-hydrophobic contact area, hydrogen bonding, ligand flexibility and metal interaction. Although partly derived using binding affinity data, ChemScore …
-
Does GOLD allow for protein flexibility?
… during docking in order to optimise hydrogen bonding interactions of these residues with the ligand. The positions of lysine NH3+ groups are similarly optimised …
-
What should I sketch for a similarity search?
… . It is not crucial, however, to draw the hydrogens on your molecule because hydrogens are not included explicitly in the similarity calculation. …
-
What other software and/or data components should I install to make use of functionality I want to access?
… Hydrogen Bond Propensity Mercury CSD Main Data Co-Crystal Design Mercury CSD Main Data Full Interaction Maps Mercury CSD IsoStar Data Hydrogen Bond …
-
How many MOFs are there in the CSD?
… on a simple search consisting of a transition metal bonded to an oxygen or nitrogen via a polymeric bond. This obtains 98,218 MOF structures (around 8 …
-
Why has my substructure search given fewer hits than I expected?
… You may have drawn your substructure with incorrect bond types. The CSD uses a number of conventions for bond types; for example, the six C-C bonds in benzene …
-
How can I ensure that two atoms in my query are not part of the same ring?
… To achieve this, you can use the ability in the ConQuest sketcher to specify that particular bonds are acyclic. This is done by right-clicking on the relevant …
-
How should I deal with polymeric structures in CSD Editor?
… The easiest way to deal with polymeric structures is to reduce the relevant bond distance pairs to the metal until the structure is not polymeric. This can …
-
Can I perform a rigid ligand docking using GOLD?
… to the Ligand Flexibility option under Global Options in the GOLD Setup interface. Upon activating the "Fix Ligand Rotatable Bonds" tick box, you are presented …
-
How do I define the number of bonds formed by an atom?
… menu there is an option to specify "Number of Bonded Atoms" - choose the required number from this list and the restriction will then be shown as an atom label …
Top Support Solutions
- CSD Portfolio software suites requirements and supported platforms
- What is the difference between the GoldScore, ChemScore, ASP and ChemPLP scoring functions provided with GOLD?
- How do I sign into WebCSD and what are the benefits of signing in?
- How does the GOLD licensing system work?
- How should I reference GOLD?
Newest Support Solutions
- The 2024.3 CSD Portfolio software does not start on linux under Wayland and gives a Qt mismatch error
- ConQuest will not start when used with the latest version of VMWare
- Unable to run the CCDC maintenance tool on macOS 15
- CSD Python API not working on RHEL 9
- ConQuest fails with "ValueError: No JSON object could be decoded" on RHEL 8