diff --git a/ippisite/ippidb/models.py b/ippisite/ippidb/models.py
index 161b8dba6577142e93b5c0485c170a4c89c25e99..dc2484e4ce75c6fa28ffeaf0cde66c1bf107fece 100644
--- a/ippisite/ippidb/models.py
+++ b/ippisite/ippidb/models.py
@@ -351,6 +351,59 @@ class Compound(models.Model):
pdb_ids.add(ca.pdb_id)
return pdb_ids
+ @property
+ def hba_hbd(self):
+ return self.nb_acceptor_h + self.nb_donor_h
+
+ @property
+ def lipinsky_mw(self):
+ return self.molecular_weight <= 500
+
+ @property
+ def lipinsky_hba(self):
+ return self.nb_acceptor_h <= 10
+
+ @property
+ def lipinsky_hbd(self):
+ return self.nb_donor_h <= 5
+
+ @property
+ def lipinsky_a_log_p(self):
+ return self.a_log_p <= 5
+
+ @property
+ def lipinsky_global(self):
+ return int(self.lipinsky_mw) + int(self.lipinsky_hba) + \
+ int(self.lipinsky_hbd) + int(self.lipinsky_a_log_p) >= 3
+
+ @property
+ def veber_hba_hbd(self):
+ return self.nb_acceptor_h + self.nb_donor_h <= 12
+
+ @property
+ def veber_tpsa(self):
+ return self.tpsa <= 140
+
+ @property
+ def veber_rb(self):
+ return self.nb_rotatable_bonds <= 10
+
+ @property
+ def veber_global(self):
+ return self.veber_rb and (self.veber_hba_hbd or self.veber_tpsa)
+
+ @property
+ def pfizer_a_log_p(self):
+ return self.a_log_p <= 3
+
+ @property
+ def pfizer_tpsa(self):
+ return self.tpsa >= 75
+
+ @property
+ def pfizer_global(self):
+ return self.pfizer_a_log_p and self.pfizer_tpsa
+
class MDDRActivityClass(models.Model):
name = models.CharField('Activity Class', max_length=100, unique=True)
diff --git a/ippisite/ippidb/templates/compound_card.html b/ippisite/ippidb/templates/compound_card.html
index 6b0927267ded840994071464337e93c3343e353c..d95c9f8d6ffdb71e7c948e85ec947bb2ba70493c 100644
--- a/ippisite/ippidb/templates/compound_card.html
+++ b/ippisite/ippidb/templates/compound_card.html
@@ -26,18 +26,6 @@
<div class="card">
<div class="card-body">
{% include "pubchem_img.html" %}
-<!--
- <div id="{{ compound.id }}_smilesdisplay"
- data-widget="Kekule.ChemWidget.Viewer2D" data-auto-size="true" data-padding="20"
- data-toolbar-evoke-modes="[0]">
- </div>
- <textarea rows="10" cols="50" id="{{ compound.id }}_smilesvalue" style="display:none;">{{ compound.canonical_smile }}</textarea>
- <script>
- $(window).on('load', function(){
- kekule_display('{{ compound.id }}_smilesvalue','{{ compound.id }}_smilesdisplay')
- });
- </script>
--->
<ul class="list-group">
<li class="list-group-item">Common name: {{ compound.common_name }}</li>
<li class="list-group-item">Canonical SMILES: {{ compound.canonical_smile }}</li>
@@ -90,6 +78,68 @@
</div>
</div>
<div class="tab-pane fade" id="v-pills-pharmacology" role="tabpanel" aria-labelledby="v-pills-pharmacology-tab">
+ <div class="row">
+ <table class="table table-sm col-sm-12">
+ <thead>
+ <tr>
+ <th class="col-sm-3" scope="col">Descriptor</th>
+ <th class="col-sm-3" scope="col">Lipinski's RO5</th>
+ <th class="col-sm-3" scope="col">Veber</th>
+ <th class="col-sm-3" scope="col">Pfizer's 3/75</th>
+ </tr>
+ </thead>
+ <tbody>
+ <tr>
+ <th scope="row">Global</th>
+ <td class="{% if compound.lipinsky_global %}bg-success{% else %}bg-danger{% endif %}"></td>
+ <td class="{% if compound.veber_global %}bg-success{% else %}bg-danger{% endif %}"></td>
+ <td class="{% if compound.pfizer_global %}bg-success{% else %}bg-danger{% endif %}"></td>
+ </tr>
+ <tr>
+ <th scope="row">MW</th>
+ <td class="{% if compound.lipinsky_mw %}bg-success{% else %}bg-danger{% endif %}" title="Molecular weight <= 500g/mol">{{ compound.molecular_weight }}g/mol</td>
+ <td class="bg-light"></td>
+ <td class="bg-light"></td>
+ </tr>
+ <tr>
+ <th scope="row">HBA</th>
+ <td class="{% if compound.lipinsky_hba %}bg-success{% else %}bg-danger{% endif %}" title="HBA <= 10">{{ compound.nb_acceptor_h }}</td>
+ <td class="bg-light"></td>
+ <td class="bg-light"></td>
+ </tr>
+ <tr>
+ <th scope="row">HBD</th>
+ <td class="{% if compound.lipinsky_hbd %}bg-success{% else %}bg-danger{% endif %}" title="HBD <= 5">{{ compound.nb_donor_h }}</td>
+ <td class="bg-light"></td>
+ <td class="bg-light"></td>
+ </tr>
+ <tr>
+ <th scope="row">HBA + HBD</th>
+ <td class="bg-light"></td>
+ <td class="{% if compound.veber_hba_hbd %}bg-success{% else %}bg-danger{% endif %}" title="HBD + HBA <= 12">{{ compound.hba_hbd }}</td>
+ <td class="bg-light"></td>
+ </tr>
+ <tr>
+ <th scope="row">AlogP</th>
+ <td class="{% if compound.lipinsky_a_log_p %}bg-success{% else %}bg-danger{% endif %}" title="AlogP <= 5">{{ compound.a_log_p }}</td>
+ <td class="bg-light"></td>
+ <td class="{% if compound.pfizer_a_log_p %}bg-success{% else %}bg-danger{% endif %}" title="AlogP <= 3">{{ compound.a_log_p }}</td>
+ </tr>
+ <tr>
+ <th scope="row">TPSA</th>
+ <td class="bg-light"></td>
+ <td class="{% if compound.veber_tpsa %}bg-success{% else %}bg-danger{% endif %}" title="TPSA <= 140">{{ compound.tpsa }}</td>
+ <td class="{% if compound.pfizer_tpsa %}bg-success{% else %}bg-danger{% endif %}" title="TPSA <= 75">{{ compound.tpsa }}</td>
+ </tr>
+ <tr>
+ <th scope="row">RB</th>
+ <td class="bg-light"></td>
+ <td class="{% if compound.veber_rb %}bg-success{% else %}bg-danger{% endif %}" title="RB <= 10">{{ compound.nb_rotatable_bonds }}</td>
+ <td class="bg-light"></td>
+ </tr>
+ </tbody>
+ </table>
+ </div>
</div>
<div class="tab-pane fade" id="v-pills-pharmacokinetics" role="tabpanel" aria-labelledby="v-pills-pharmacokinetics-tab">
</div>