ssirimulla

CADD-Workflows

This is a repository of automated workflows related to Computer Aided Drug Discovery.

CVW_PyHP

Supplementary material for Cornell CVW on "Python for High Performance"

D3R

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

DReAm

DReAm: De-Novo design usingReinforcement LearningAlgorithm

fingerprint

Halogen-bond--C-X---D-interactions-

This script will map C-X-----D interactions with in 4Angstrom distance between X and D in the pdb files.

HalogenBond

hERG_model

vinaSH

VinaSH: Improved Autodock Vina that accounts for Sigma Hole interactions.

vinaXB

ssirimulla/vinaXB

ssirimulla/vinaSH

VinaSH: Improved Autodock Vina that accounts for Sigma Hole interactions.

ssirimulla/DReAm

DReAm: De-Novo design usingReinforcement LearningAlgorithm

ssirimulla/fingerprint

ssirimulla/CADD-Workflows

This is a repository of automated workflows related to Computer Aided Drug Discovery.

ssirimulla/CVW_PyHP

Supplementary material for Cornell CVW on "Python for High Performance"

ssirimulla/D3R

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

ssirimulla/Halogen-bond--C-X---D-interactions-

This script will map C-X-----D interactions with in 4Angstrom distance between X and D in the pdb files.

ssirimulla/HalogenBond

ssirimulla/hERG_model

ssirimulla/nih_latex

Latex template for NIH Proposals

ssirimulla/q2mm

Quantum to Molecular Mechanics (Q2MM)

ssirimulla/sigmaholeangle

ssirimulla/sulfurbond

ssirimulla/teachCADD

Repository for teaching Computer aided drug discovery course