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showHydrogens FALSE; model all; set meshScale 3; javascript \"\n var pro = 0;\n var user_email = JSON.parse('null');\n document.getElementById('preview').classList.add('on_side');\n var info = `\n Model CHEMBL1937-1 was developed with the following procedure:\n

Random conformations of the training and test set molecules were generated by means of OpenBabel with 500 iterations using the UFF forcefield. \n Each conformation was then subject to a conformation analysis generating 30 conformers using the rdkit algorithm \n (see Conformation Analysis Settings section below).
Molecular alignment was achieved using the highest hd molecule in the training set using the Global Minimum \n conformation as reference. For the alignment, the shaep method was employed \n (see Molecular Alignment Settings below).
Molecular interaction fields were calculated with the EasyMIF method (forcefield) using the COMBINED \n field (see Molecular Interaction Fields Settings (MIF) section below). \n You can switch MIF on the top left corner of this page choosing among only electrostatic, (ELE), only steric (STE), \n the sum of ELE and STE (SUM) or the combination of ELE and STE (COMBINED), in the ELE, STE and SUM are used the same number \n of MIF points, while in the COMBINED the number of popints is doubled.
The aligned training set composed of 26 molecules was used to build a PLS-based model with 1 optimal principal components, \n both in prediction and in cross-validation. The model yielded r\u00b2, q\u00b2_ext and q\u00b2_cv values of 0.66, 0.308 and 0.374, \n respectively (see Model Statistical Data section below). Y-Scrambling validation proved the model not to be obtained by chance.

\n You can use the Inspect Molecules @ 3D level below to inspect the activity contribution plots or AC (PLS Coeff x MIFs) of the single molecules and the average activity \n contribution plot or AAC (PLS Coeff x Avg TrSet MIFs) to elaborate how to model a new molecule.
\n Below this descriptive text, there are four table reporting the details on the under visualizing model:\n

Model Statistical Data: reports the results of the CoMFA model.
Molecular Interaction Fields Settings: reports the settings used to calculate the MIF around the aligned dataset molecules.
Molecular Alignment Settings: reports the method and the setting used to align the molecules using their conformational analysis.
Conformations Analysis Settings: reports the method and the settings to make the conformational analysis on the dataset molecules.

What You Can Do Here

\n \n

Study the 3-D QSAR model either in general with the AAC plot below by displaying it on the dataset most active molecule or the reference molecule (could be the same)

In the Molecules section, aside the 2D molecule images of the dataset most active and reference molecules there is the Draw 2D active link, \n by clicking on it a chemical editor window will open at the bottom of the page enabling the modification of the selected molecule 2D structure and after finished the editing\n you can submit it for the activity prediction using the actual model. The molecule will undergo to the same alignment rule used to define the published model

In the Upload & Predict Molecule section below you can also upload a molecule in different format (smiles, mol2, mol, sdf) and submit for the prediction

In the Predict SMILES section you can directly write a SMILES structure and submit for the prediction or alternatively by clicking on the \n button you cand edit from scratch a molecule with an empy space on a molecular editor.

To get the prediction, before clicking on the Submit button you have to enter your email address in the corresponding box.

Once submitted a molecule you will get a first email warning you you have asked for a prediction and after some time (minutes or more, depending on the requests) \n a second email that will report the the info to get your results.

\n\n All the tables can be downloaded as csv file by clicking on the hard drive icon on top of each table.
\n Do not hesitate to contact us for further details or advanced usage of the 3d-qsar.com platform. If you find this site useful please cite our papers
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\\\"OB Search Method\\\"], [\\\"rdkit\\\", 30, 100, \\\"\\\", \\\"MMFF94s\\\", \\\"\\\"]]]]');\n var user_area = document.getElementById('user_area');\n var form_container = document.createElement('div');\n form_container.style.display='flex';\n form_container.style.justifyContent='space-between';\n form_container.style.flexWrap='wrap';\n \n var form = document.createElement('form');\n form.setAttribute('method', 'post');\n form.setAttribute('enctype', 'multipart/form-data');\n var h2 = document.createElement('h2');\n h2.innerHTML = 'Upload & Predict Molecule';\n var email = document.createElement('input');\n email.setAttribute('type', 'email');\n email.setAttribute('name', 'email');\n email.setAttribute('placeholder', 'email');\n email.classList.add('text');\n if (user_email){\n email.value = user_email;\n }\n var csrf = document.getElementsByName('csrfmiddlewaretoken')[0].cloneNode(true);\n form.appendChild(csrf);\n var file = document.createElement('input');\n file.setAttribute('type', 'file');\n file.setAttribute('name', 'file');\n if(pro){\n file.setAttribute('multiple', true);\n file.setAttribute('name', 'files');\n }\n file.setAttribute('placeholder', 'file');\n file.setAttribute('accept', '.sdf, .mol, .mol2, .pdb, .pdbqt, .xyz, .smi');\n var submit = document.createElement('input');\n submit.setAttribute('type', 'submit');\n submit.setAttribute('value', 'Submit');\n submit.classList.add('button');\n form.appendChild(h2);\n form.appendChild(email);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form.appendChild(file);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form.appendChild(submit);\n form_container.appendChild(form);\n\n\n form = document.createElement('form');\n form.setAttribute('method', 'post');\n form.setAttribute('enctype', 'multipart/form-data');\n h2 = document.createElement('h2');\n h2.innerHTML = 'Predict SMILES';\n email = document.createElement('input');\n email.setAttribute('type', 'email');\n email.setAttribute('name', 'email');\n email.setAttribute('placeholder', 'email');\n email.classList.add('text');\n if (user_email){\n email.value = user_email;\n }\n csrf = document.getElementsByName('csrfmiddlewaretoken')[0].cloneNode(true);\n form.appendChild(csrf);\n \n moledit2d = document.createElement('input');\n moledit2d.setAttribute('type', 'text');\n moledit2d.setAttribute('name', 'moledit2d');\n moledit2d.setAttribute('placeholder', 'SMILES');\n moledit2d.classList.add('moledit2d');\n submit = document.createElement('input');\n submit.setAttribute('type', 'submit');\n submit.setAttribute('value', 'Submit');\n submit.classList.add('button');\n\n toggleVisualizer = document.createElement('input');\n toggleVisualizer.id = 'toggleVisualizer';\n toggleVisualizer.setAttribute('type', 'button');\n toggleVisualizer.setAttribute('value', 'Show/Hide Mol Editor');\n toggleVisualizer.classList.add('button');\n toggleVisualizer.onclick = function(){\n init_moledit(moledit2d);\n }\n\n form.appendChild(h2);\n form.appendChild(email);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form.appendChild(moledit2d);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form.appendChild(toggleVisualizer);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form.appendChild(submit);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form_container.appendChild(form); \n \n form = document.createElement('form');\n form.setAttribute('method', 'get');\n h2 = document.createElement('h2');\n h2.innerHTML = 'Load Already Predicted Molecule';\n model = document.createElement('input');\n model.setAttribute('type', 'text');\n model.setAttribute('name', 'model');\n model.setAttribute('hidden', true);\n model.setAttribute('placeholder', 'model');\n model.value = 'CHEMBL1937-1';\n model.classList.add('text');\n email = document.createElement('input');\n email.setAttribute('type', 'email');\n email.setAttribute('name', 'email');\n email.setAttribute('placeholder', 'email');\n email.classList.add('text');\n if (user_email){\n email.value = user_email;\n }\n code = document.createElement('input');\n code.setAttribute('type', 'text');\n code.setAttribute('name', 'code');\n code.setAttribute('placeholder', 'code');\n code.classList.add('text');\n submit = document.createElement('input');\n submit.setAttribute('type', 'submit');\n submit.setAttribute('value', 'Submit');\n submit.classList.add('button');\n form.appendChild(h2);\n form.appendChild(model);\n form.appendChild(email);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form.appendChild(code);\n form.appendChild(document.createElement('br'));\n form.appendChild(document.createElement('br'));\n form.appendChild(submit);\n form_container.appendChild(form);\n\n molecules_table = tables[0][1]\n for (i=1; i {\n let table_name = table[0];\n let table_data = table[1];\n t = new Table (table_name, table_data);\n var records_per_page = table_data.length;\n t.params.records_per_page = records_per_page;\n var table_elem = t.drawHTML();\n table_elem.id = table_name;\n tactions=table_elem.querySelector('.tactions').children;\n for (var i=0; i svg > text').forEach((text) => {\n text.style.display='none';\n });\n\n document.getElementById('Molecules').querySelectorAll('td > svg').forEach((svg) => {\n svg.parentNode.onclick=function(e){\n e.stopPropagation();\n showFullscreenImage(this);\n }\n });\n\n user_area.insertBefore(form_container, document.getElementById('Model Results'));\n\n function slider_update(color, name, perc){\n }\n function table_update(x){\n }\n\n function mol_checkbox(){\n var visible_mols = [];\n checkboxes = document.querySelectorAll('.mol_checkbox');\n for (var i=0; i 0){\n Jmol.script(jsmol, `isosurface ${name.replace(/ /g, '_')} cutoff ${cutoff} INLINE '${maps[name][0]}';` + (name.contains('ELE')? `color isosurface '${maps[name][2]}}'; isosurface ${name.replace(/ /g, '_')} translucent;`:`color isosurface translucent '${maps[name][2]}';`));\n }else{\n Jmol.script(jsmol, `isosurface ${name.replace(/ /g, '_')} off;`);\n }\n }\n //} \n }\n function model_slider(slider){\n perc = slider.value;\n if (!slider.parentNode.parentNode.querySelector('.model_checkbox').checked) perc = 0;\n var col = slider.parentNode.cellIndex;\n var field = slider.parentNode.parentNode.parentNode.children[0].children[col].innerText.split(' ')[0];\n pos_negs = ['Positive', 'Negative'];\n for (j=0; j 0){\n Jmol.script(jsmol, `isosurface ${name.replace(/ /g, '_')} cutoff ${cutoff} INLINE '${maps[name][0]}';` + (name.contains('ELE')? `color isosurface '${maps[name][2]}}'; isosurface ${name.replace(/ /g, '_')} translucent;`:`color isosurface translucent '${maps[name][2]}';`));\n }else{\n Jmol.script(jsmol, `isosurface ${name.replace(/ /g, '_')} off;`);\n }\n } \n }\n function update(e){\n e.stopPropagation();\n mol_checkbox();\n var sliders = e.target.parentNode.parentNode.querySelectorAll('.mol_slider');\n for (var i=0; i< sliders.length; i++){\n slider = sliders[i];\n mol_slider(slider);\n }\n }\n function model_update(e){\n e.stopPropagation();\n var sliders = e.target.parentNode.parentNode.querySelectorAll('.model_slider');\n for (var i=0; i< sliders.length; i++){\n slider = sliders[i];\n model_slider(slider);\n }\n }\n document.querySelectorAll('.mol_checkbox').forEach((checkbox) => {checkbox.onclick = update});\n document.querySelectorAll('.mol_slider').forEach((slider) => {slider.onclick = update}); \n document.querySelectorAll('.model_checkbox').forEach((checkbox) => {checkbox.onclick = model_update});\n document.querySelectorAll('.model_slider').forEach((slider) => {slider.onclick = model_update});\n\n\n function setCookie(cname, cvalue, exdays) {\n const d = new Date();\n d.setTime(d.getTime() + (exdays*24*60*60*1000));\n let expires = 'expires='+ d.toUTCString();\n document.cookie = cname + '=' + cvalue + ';' + expires + ';path=/';\n }\n\n var cookie = JSON.parse('[]');\n var cookie_name = 'db3dqsar_predictions_1207983';\n setCookie(cookie_name, JSON.stringify(cookie), 10);\n \";"}

3D-QSARSimplify Drug Design

CoMFA Model Information

3D-QSAR
Simplify Drug Design