When I try to display a 2D diagram of the ligand in Discovery Studio, I receive an error message saying 'Ligand is not a single fragment' and I don't know what I need to do. I need help to resolve this issue.
How to dock only one ligand, if two ligands are present in a protein imported from Database, For example : 5ARG this is having two ligands, but i want to retain SAH ligand, other ligand should be docked. Please comment you answer can solve my difficulty.
I have an out of context question, can you demonstrate Lumo properties of a methyl side chain against an amine side chain let say in the activity of a propionic acid group which is responsible for antiinflammatory activity.
Thank you very much for this well articulated video. I am new to Pharmacophore Modeling and I have perfomed docking on a protein and ligand (drug), so my question is how do I know which pharmacophores are responsible for the interactions between the two?. Can I assume that the descriptors I am getting after loading the two before "submit query" is what is responsible for the interactions?. If so how do I download the table of this descriptors ? and picture of my protein-ligand complex?.
Dear viewer; please note that thorough literature to be done and find the pharmacophore and its descriptors and u may design similar descriptors and try to impose on the exiting pharmacophore this technique is called as DYLLOMS
Hello sir, can you please explain how to get the mol format of ligand and protein that we can use in pyMol for RSD value that you explained at the end of the video? Can you make a video if possible please
Dear professor i need your help please, I performed docking with Schrodinger and i want to validate my docking, so i need to calculate RMSD. But i didn't know how to do that with discovery studio, how to get the structure of r docked complex : protein- ligand
So one question sir, when we redock the same ligand we need to get the docking results such that over docked ligand comes exactly over the actual bonded ligand.........so we have to change the grid box dimensions so many times till we get exact allingment of redocking. Am I right?
Hi Dr Dushyanth It's pleasure to write you. actualy i have a problem with Zincpharmer. could you help me to solve this problem. Error connecting to search engine. Please try again later and if the problem persists, contact the administrator. keep in contact. best regards Mahmoud
Hello sir, I hope you are doing well. Could you give me a step-by-step from first how to do pharmocopore modelling and how to make the structure from pharmacophore modelling results? Thank you
I have optimised my ligand with Marvin sketch, and added gasteiger charge even though error comes that partial atomic charge had not added on ligand , can u please tell that where is the problem ?
Sir the hit molecules after submit query...how to do docking for best hits compunds other than the CLC GENOMIC WORKBENCH.. as this software is paid. Please can you tell some other softwares that are free. Thank you.
Thank you so much for your video, I would what to know after I got my hits , how do I decide which one to choose for further study? Based on SAR ? or best overlay? Thanks