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SS-MAI:added results
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Sulstice committed Dec 15, 2021
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8 changes: 4 additions & 4 deletions paper.md
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Expand Up @@ -166,8 +166,8 @@ forcefield is. The distributions are reported in accordance with bonds, angles,
equation.

<p align="center">
<img width="1400" height="1000" src="images/figures/figure_4.png">
<i>Figure 3: Charmm Potential Energy Equation</i>
<img width="1400" height="1000" src="images/figures/figure_3.png">
<i>Figure 3: Charmm Potential Energy Geometry and Charge Classifications</i>
</p>

We looked at BRAF Kinases Inhibitors for Cancer (54), Privileged Scaffolds (47), Common Warheads (29), Emerging PerfluoroAlkyls (27).
Expand All @@ -176,7 +176,7 @@ elected scaffolding produced by nature, warheads designed for covalent inhibitio
that could be used to kill us. 3 Failures were captured primarily due to the sulphonyl `SH` and the salt `O` to potassium.

<p align="center">
<img width="1400" height="1000" src="images/figures/figure_6.png">
<img width="900" height="500" src="images/figures/figure_6.png">
<i>Figure 4: Failed CGenFF Compounds</i>
</p>

Expand All @@ -194,7 +194,7 @@ fix for the ForceField Development. By passing `GlobalChem` into `CGenFF` we can
manual parameterization [Kumar:2020] without having to rely on a brute force approach.

<p align="center">
<img width="1400" height="1000" src="images/figures/figure_6.png">
<img width="1300" height="800" src="images/figures/figure_5.png">
<i>Figure 5: Penalty Score distributions</i>
</p>

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