Lead Optimization Mapper(LOMAP) for FEP calculation #chemoinformatics #RDKit #Networkx

Free energy perturbation (FEP) is useful method for Computer aid drug design. The method calculates energy difference between several similar molecules. And the system is closed system. To perform the calculation for several molecules. The efficient method of making molecules system is required. I found an interesting article today. The url is below.https://www.ncbi.nlm.nih.gov/pubmed/24072356 The authorsContinue reading “Lead Optimization Mapper(LOMAP) for FEP calculation #chemoinformatics #RDKit #Networkx”

Advertisement