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example.py
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23 lines (19 loc) · 2.38 KB
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# -*- coding: utf-8 -*-
"""
Created on Wed Jul 29 11:24:39 2020
@author: Wajid Abbasi
"""
from panda import *
import math
ligand_WT='YADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFATRYAKKFGVDKAKMMDRLWGDSFFNPKTKKWTNKDTDAEGKPLERAFNMFILDPIFRLFTAIMNFKKDEIPVLLEKLEIVLKGDEKDLEGKALLKVVMRKFLPAADALLEMIVLHLPSPVTAQAYRAEQLYEGPADDANCIAIKNCDPKADLMLYVSKMVPTSDKGRFYAFGRVFAGTVKSGQKVRIQGPNYVPGKKDDLFIKAIQRVVLMMGRFVEPIDDCPAGNIIGLVGIDQFLLKTGTLTTSETAHNMKVMKFSVSPVVQVAVEVKNANDLPKLVEGLKRLSKSDPCVLTYMSESGEHIVAGTGELHLEICLQDLEHDHAGVPLKISPPVVAYRETVESESSQTALSKSPNKHNRIYLKAEPIDEEVSLAIENGIINPRDDFKARARIMADDYGWDVTDARKIWCFGPDGNGPNLVIDQTKAVQYLHEIKDSVVAAFQWATKEGPIFGEEMRSVRVNILDVTLHADAIRGGGQIIPTMRRATYAGFLLADPKIQEPVFLVEIQCPEQAVGGIYSVLNKKRGQVVSEEQRPGTPLFTVKAYLPVNESFGFTGELRQATGGQAFPQMVFDHWSTLGSDPLDPTSKAGEIVLAARKRHGMKEEVPGWQEYYDKL'
Receptor_WT='DEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFATRYAKKFGVDKAKMMDR'
ligand_M='YRRRVLGDVQVYPARGTVAFGSGLHGWAFTVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFATRYAKKFGVDKKWTNKDTDAEGKPLERAFNMFILDPIFRLFTAIMNFKKDEIPVLLEKLEIVLKGDEKDLEGKALLKVVMRKFLPAADALLEMIVLHLPSPVTAQAYRAEQLYEGPADDANCIAIKNCDPKADLMLYVSKMVPTSDKGRFYAFGRVFAGTVKSGQKVRIQGPNYVPGKKDDLFIKAIQRVVLMMGRFVEPIDDCPAGNIIGLVGIDQFLLKTGTLTTSETAHNMKVMKFSVSPVVQVAVEVKNANDLPKLVEGLKRLSKSDPCVLTYMSESGEHIVAGTGELHLEICLQDLEHDHAGVPLKISPPVVAYRETVESESSQTALSKSPNKHNRIYLKAEPIDEEVSLAIENGIINPRDDFKARARIMADDYGWDVTDARKIWCFGPDGNGPNLVIDQTKAVQYLHEIKDSVVAAFQWATKEGPIFGEEMRSVRVNILDVTLHADAIRGGGQIIPTMRRATYAGFLLADPKIQEPVFLVEIQCPEQAVGGIYSVLNKKRGQVVSEEQRPGTPLFTVKAYLPVNESFGFTGELRQATGGQAFPQMVFDHWSTLGSDPLDPTSKAGEIVLAARKRHGMKEEVPGWQEYYDKL'
Receptor_M='DEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFAYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFATRYAKKFGVDKAKMMDR'
affinity_change=predict_affinity(ligand_WT,Receptor_WT,ligand_M,Receptor_M)
print ("The predicted Change in binding affinity is:"+str(affinity_change[0])+" kcal/mol")
if affinity_change[0]<0:
print("Decreasing affinity")
elif affinity_change[0]>0:
print("increasing affinity")
else:
print("No Change in affinity!")