This server provides a de novo drug design engine to create new molecules either from scratch (lead-hopping) or based on a user-defined scaffold on which R-groups have to be optimized.|
Alternatively, the same tool can be used to screen a library of molecules.
- First, the user defines a function required to evaluate molecules. The composite scoring function may be ligand-based and/or structure-based. The sructure-based function is based on the program PLANTS, gratefully provided by Prof. Exner (University of Konstanz).
- Second, the user selects:
- either the drug design protocol.
- An option allows for uploading a scaffold. In this case, the user must define the atom(s) (heavy ones connected to a hydrogen) that has to be substituted. Several substitution points may be set.
- New The "StemDrug" option allows to start with a population of FDA approved drugs that are randomly chosen among a list of 1251 drugs. These drugs are composed of [2 - 6] legos and possess a molecular weight below 600.
- or the screening protocol. In this case, the user uploads a library of molecules to evaluate (a filtering option is provided to discard unfitted molecules (having a score < 100%)).