The checklist for virtual screening can be downloaded here. This file can be used to assert that all necessary steps are being followed during the virtual modelling and virtual screening process.
This checklist is written for both virtual modelling and screening together. Hence the entire process of ligand based drug design can be classified into three phases, namely:
1. Virtual Modelling data for Training
2. Virtual Modelling data for Classification
3. Virtual Screening(Classification)
The steps that constitute each of these phases are enlisted in this excel sheet. Each phase is written in each sheet of the excel file.
The User Manual for using the function calls provided in the Virtual Screening RF on CUDA package can be downloaded here.
The Installation Manual for virtual installing the virtual screening libraries on a computer with CUDA enabled GPU can be downloaded here.
The installation manual and user manual of Virtual Screening on CUDA package have been published.
Project successfully completed. New tools for formatting virtual modelling were created. The Random Forest Classification on CUDA for virtual modelling was installed and executed.
Completed virtual screening on data of 1 million compounds [GDB-17] on RF CUDA.