# WATER-TOLUENE (ΔG_toluene - ΔG_water) TRANSFER FREE ENERGY PREDICTIONS
#
# This file will be automatically parsed. It must contain the following four elements:
# predictions, name of method, software listing, and method description.
# These elements must be provided in the order shown with their respective headers.
#
# Any line that begins with a # is considered a comment and will be ignored when parsing.
#
# 
# PREDICTION SECTION
#
# It is mandatory to submit water to toluene (ΔG_toluene - ΔG_water) transfer free energy (TFE) predictions for all 16 molecules.
# Incomplete submissions will not be accepted.
# The energy units must be in kcal/mol.

# Please report the general molecule `ID tag` in the form of `SAMPL9-XX` (e.g. SAMPL9-1, SAMPL9-2, etc).
# Please report TFE standard error of the mean (SEM) and TFE model uncertainty.
#
# The data in each prediction line should be structured as follows:
# ID tag, TFE, TFE SEM, TFE model uncertainty
#
# If you use a microstate other than the challenge provided microstate, please note SMILES strings of microstates you used in your submission, such as in the methods section.
#
# The list of predictions must begin with the 'Predictions:' keyword as illustrated here.
Predictions:
SAMPL9-1,-2.22,0.1,0.8
SAMPL9-2,-4.05,0.1,0.8
SAMPL9-3,-7.84,0.1,0.8
SAMPL9-4,-7.19,0.1,0.8
SAMPL9-5,-5.29,0.1,0.8
SAMPL9-6,6.17,0.1,0.8
SAMPL9-7,-5.68,0.1,0.8
SAMPL9-8,-4.75,0.1,0.8
SAMPL9-9,-7.94,0.1,0.8
SAMPL9-10,-3.62,0.1,0.8
SAMPL9-11,0.35,0.1,0.8
SAMPL9-12,2.14,0.1,0.8
SAMPL9-13,-1.43,0.1,0.8
SAMPL9-14,-1.91,0.1,0.8
SAMPL9-15,1.04,0.1,0.8
SAMPL9-16,-3.98,0.1,0.8
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#
#
# Please list your name, using only UTF-8 characters as described above. The "Participant name:" entry is required.
Participant name:
Jasmine (Vy) Tran
Andrew Paluch

#
#
# Please list your organization/affiliation, using only UTF-8 characters as described above.
Participant organization:
Miami University

#
#
# NAME SECTION
#
# Please provide an informal but informative name of the method used.
# The name must not exceed 40 characters.
# The 'Name:' keyword is required as shown here.
Name:
gc-lser-ufz

#
#
# COMPUTE TIME SECTION
#
# Please provide the average compute time across all of the molecules.
# For physical methods, report the GPU and/or CPU compute time in hours.
# For empirical methods, report the query time in hours.
# Create a new line for each processor type.
# The 'Compute time:' keyword is required as shown here.
Compute time:
0 hours, CPU

#
# COMPUTING AND HARDWARE SECTION
#
# Please provide details of the computing resources that were used to train models and make predictions.
# Please specify compute time for training models and querying separately for empirical prediction methods.
# Provide a detailed description of the hardware used to run the simulations.
# The 'Computing and hardware:' keyword is required as shown here.
Computing and hardware:
All calculations were performed on my laptop running an Intel Core i5 processor.
LSER parameters were predicted on the UFZ-LSER website.

# SOFTWARE SECTION
#
# List all major software packages used and their versions.
# Create a new line for each software.
# The 'Software:' keyword is required.
Software:
LSER parameters were predicted on the UFZ-LSER website. The logP predictions
were then readily made using LibreOffice Calc.

# METHOD CATEGORY SECTION
#
# State which method category your prediction method is better described as:
# `Physical (MM)`, `Physical (QM)`, `Empirical`, or `Mixed`.
# Pick only one category label.
# The `Category:` keyword is required.
Category:
Empirical

# METHOD DESCRIPTION SECTION
#
# Methodology and computational details.
# Level of details should be roughly equivalent to that used in a publication.
# Please include the values of key parameters with units.
# Please explain how statistical uncertainties were estimated.
#
# If you have evaluated additional microstates, please report their SMILES strings and populations of all the microstates in this section.
# If you used a microstate other than the challenge provided microstate (`SMXX_micro000`), please list your chosen `Molecule ID` (in the form of `SMXX_extra001`) along with the SMILES string in your methods description.
#
# Use as many lines of text as you need.
# All text following the 'Method:' keyword will be regarded as part of your free text methods description.
Method:
This work follows our SAMPL6 entry, UFZ-LSER. Namely, Abraham solute descriptors 
were predicted from the provided smiles on the UFZ-LSER website (https://www.ufz.de/index.php?en=31698&contentonly=1&m=0&lserd_data[mvc]=Public/start).
Once Abraham solute descriptors were predicted for the SAMPL9 molecules,
existing LSER correlations were used to predict logP, which we converted
to the transfer free energy in kcal/mol.

The uncertainty in the solvation free energy calculations was taken to be 0.1 kcal/mol. Given the
same SMILES, we would obtain the same Abraham solute descriptors, which would lead to 
an uncertainty of 0. We use 0.1 as the server requires a non-zero value. To obtain the model uncertainty,
we additionally performed calculation using an existing correlation for water/1-octanol 
which were used to generate an estimate of logP octanol/water and the transfer free energy. 
This was then compared to reference logP values obtained from DrugBank.ca, which were converted to transfer free energies. 

#
#
# All submissions must either be ranked or non-ranked.
# Only one ranked submission per participant is allowed.
# Multiple ranked submissions from the same participant will not be judged.
# Non-ranked submissions are accepted so we can verify that they were made before the deadline.
# The "Ranked:" keyword is required, and expects a Boolean value (True/False)
Ranked:
False