diff --git a/README.md b/README.md index 8f0eeba..0e3d913 100644 --- a/README.md +++ b/README.md @@ -6,5 +6,6 @@ John D. Chodera * `diamond-structures/` - structures of SARS-CoV-2 main viral protease from [DiamondMX/XChem](https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html) * `receptors/` - prepared receptor structures (in OpenEye `.oeb.gz` format as well as PDB) with prepared fragments * `molecules/` - input molecule sets for docking -* `scripts/` - scripts for preparing and docking ligands -* `docked/` - docked structures for use in free energy calculations +* `scripts/` - scripts for preparing receptors and docking and scoring ligands +* `docking/` - docked structures (and scores) for use in free energy calculations +* `simulation_prep/` - scripts used in preparing gromacs expanded ensemble free energy calculations for Folding@home diff --git a/diamond-structures/COVID19-summary-20200324.xlsx b/diamond-structures/COVID19-summary-20200324.xlsx new file mode 100644 index 0000000..fda16ac Binary files /dev/null and b/diamond-structures/COVID19-summary-20200324.xlsx differ diff --git a/diamond-structures/Mpro full XChem screen - experiment summary - ver-2020-03-25-annotated.xlsx b/diamond-structures/Mpro full XChem screen - experiment summary - ver-2020-03-25-annotated.xlsx new file mode 100644 index 0000000..d7c0fdf Binary files /dev/null and b/diamond-structures/Mpro full XChem screen - experiment summary - ver-2020-03-25-annotated.xlsx differ diff --git a/diamond-structures/~$Mpro full XChem screen - experiment summary - ver-2020-03-25-annotated.xlsx b/diamond-structures/~$Mpro full XChem screen - experiment summary - ver-2020-03-25-annotated.xlsx new file mode 100644 index 0000000..5a93205 Binary files /dev/null and b/diamond-structures/~$Mpro full XChem screen - experiment summary - ver-2020-03-25-annotated.xlsx differ diff --git a/docking/.DS_Store b/docking/.DS_Store deleted file mode 100644 index 9043280..0000000 Binary files a/docking/.DS_Store and /dev/null differ diff --git a/docking/README.md b/docking/README.md index f8fc768..7ab2b71 100644 --- a/docking/README.md +++ b/docking/README.md @@ -3,8 +3,15 @@ ![ensemble of docked molecules](https://github.com/foldingathome/covid-moonshot/raw/master/docking/docked-molecules.png "Ensemble of docked molecules") ## Manifest -* `covid_submissions_03_26_2020 - docked.sdf` - docked COVID Moonshot molecules as of 2:34 PST March 27, 2020 +* `covid_submissions_03_26_2020 - top docked.{csv,sdf}` - COVID Moonshot molecules as of 2:34 PST March 27, 2020 docked into all structures, with only the best scores (over all fragment structures) preserved + * `SMILES`: SMILES for compound + * `TITLE`: the compound ID (CID) + * `Chemgauss4 Score`: docking score (lower is better) + * `fragments`: fragment ID for corresponding fragment X-ray structure for best docked pose; corresponding structures are in `../receptors/Mpro-{fragment}-protein.pdb` +* `covid_submissions_03_26_2020 - docked.sdf` - COVID Moonshot molecules as of 2:34 PST March 27, 2020 docked into inspiration fragment structures * Each molecule was docked into every fragment structure listed as inspirati; the corresponding fragment is listed in the `` tag; docked structures are found in `f'../receptors/Mpro-{fragment}-protein.pdb'` * Some Moonshot molecules failed to dock and were omitted * See `../scripts/README.md` for more information on methodology +* `mpro_fragments_03_25_2020 - docked.sdf` - docked [DiamondMX fragment hits](https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem/Downloads.html) from 2020-03-25 for score comparison + * Each compound was redocked into its original fragment structure diff --git a/docking/covid_submissions_03_26_2020 - top docked.csv b/docking/covid_submissions_03_26_2020 - top docked.csv new file mode 100644 index 0000000..65cb668 --- /dev/null +++ b/docking/covid_submissions_03_26_2020 - top docked.csv @@ -0,0 +1,1820 @@ +SMILES,TITLE,Chemgauss4 Score,fragments +c1cnc(cc1CCc2c[nH]nc2)c3cnccc3CO,MUS-SCH-c2f-4,-14.0806522369385,x0107 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b/docking/mpro_fragments_03_25_2020 - docked.csv @@ -0,0 +1,92 @@ +SMILES,TITLE,fragments,Hybrid2 +CS(=O)(=O)NCCc1ccccc1,Z45617795,x0072,-7.050613 +CC(=O)NCCc1c[nH]c2c1cc(cc2)F,Z1220452176,x0104,-10.112116 +Cc1ccncc1NC(=O)C,Z1129283193,x0107,-6.576210 +COC(=O)c1ccc(cc1)S(=O)(=O)N,Z18197050,x0161,-6.763607 +C[NH+]1CCN(CC1)C(=O)Nc2ccccc2,Z2856434890,x0165,-1.649171 +c1ccc(cc1)NC(=O)N2CCC(CC2)C(=O)N,Z33545544,x0177,0.227592 +CC(=O)Nc1ccc(cc1)Oc2ncccn2,Z54571979,x0194,-1.643927 +CN1CCCc2c1cc(cc2)S(=O)(=O)N,Z1367324110,x0195,-7.785241 +CCNc1ccc(cn1)C#N,Z219104216,x0305,-6.523846 +CC(=O)NCc1ccc(cc1)S(=O)(=O)N,Z30932204,x0336,-1.543823 +c1cc(cc(c1)F)C[NH2+]Cc2ccco2,Z2737076969,x0350,-4.714625 +Cc1ccc(cc1)OCC(=O)N2CC[NH+](CC2)C,Z2856434836,x0354,-4.154733 +c1cc2c(cc1C(=O)N3CCCCCC3)OCO2,Z31432226,x0376,0.344451 +c1cscc1C[NH+]2CCC(CC2)O,Z2856434899,x0387,-6.468851 +c1ccc(c(c1)CNc2[nH]c3ccccc3n2)O,Z1587220559,x0390,-4.645006 +Cc1nnc(s1)C[N@@H+]2CCC=C(C2)F,Z1619978933,x0395,-5.711845 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-4.7622 19.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1569 -7.7986 26.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2115 -6.3167 26.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 +M END +> +x1493 + +> +-3.740527 + +$$$$ diff --git a/molecules/README.md b/molecules/README.md index 9a7873b..45f3f69 100644 --- a/molecules/README.md +++ b/molecules/README.md @@ -6,7 +6,7 @@ * `melatonin-and-metabolites.csv` - melatonin and its metabolites * `clinical-meleatonin-receptor-agonists.sdf` - * `enamine-melatonin-realspace-analogues.sdf` - - +* `Mpro-fragments.csv` - fragment SMILES and crystal names (`Mpro-x####`) extracted from `../diamond-structures/Mpro full XChem screen - experiment summary - ver-2020-03-25-annotated.xlsx` ## Notes * Made a copy of [COVID Moonshot submissions sheet](https://discuss.postera.ai/t/updated-list-of-all-submissions/17), deleted all but first two columns (SMILES and TITLE), and exported to CSV diff --git a/molecules/mpro_fragments_03_25_2020.csv b/molecules/mpro_fragments_03_25_2020.csv new file mode 100644 index 0000000..ad6744f --- /dev/null +++ b/molecules/mpro_fragments_03_25_2020.csv @@ -0,0 +1,92 @@ +SMILES,CID,fragments +CS(=O)(=O)NCCC=1C=CC=CC1,Z45617795,x0072 +CC(=O)NCCC1=CNC=2C=CC(F)=CC12,Z1220452176,x0104 +CC(=O)NC=1C=NC=CC1C,Z1129283193,x0107 +COC(=O)C=1C=CC(=CC1)S(=O)(=O)N,Z18197050,x0161 +CN1CCN(CC1)C(=O)NC=2C=CC=CC2,Z2856434890,x0165 +NC(=O)C1CCN(CC1)C(=O)NC=2C=CC=CC2,Z33545544,x0177 +CC(=O)NC=1C=CC(OC=2N=CC=CN2)=CC1,Z54571979,x0194 +CN1CCCC=2C=CC(=CC12)S(=O)(=O)N,Z1367324110,x0195 +CCNC=1C=CC(C#N)=CN1,Z219104216,x0305 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+Cc1cccc(CN2CCN(CC2)C(=O)CCl)c1,PCM-0102340,x0692 +Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)CCl,PCM-0102962,x0705 +ClCC(=O)NNC(=O)c1cc2CCCCc2s1,PCM-0102142,x0708 +Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)CCl,PCM-0102759,x0731 +[O-][N+](=O)c1ccccc1N2CCN(CC2)C(=O)CCl,PCM-0103016,x0734 +ClCC(=O)N1CCN(CC1)C(=O)c2occc2,PCM-0102248,x0736 +ClCC(=O)N1CCCC(C1)c2nc3ccccc3s2,PCM-0102425,x0749 +ClCC(=O)NCc1ccc2OCOc2c1,PCM-0102578,x0752 +Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)CCl,PCM-0102201,x0755 +Fc1ccc(cc1)C2CN(CCO2)C(=O)CCl,PCM-0102615,x0759 +Fc1ccccc1S(=O)(=O)N2CCN(CC2)C(=O)CCl,PCM-0102281,x0769 +ClCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,PCM-0102269,x0770 +Cc1ccc(c(C)c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl,PCM-0102628,x0771 +ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N,PCM-0102395,x0774 +ClCC(=O)Nc1cccc(c1)C(=O)N2CCSCC2,PCM-0103072,x0786 +CC(NC(=O)CCl)c1cccc2ccccc12,PCM-0102275,x0820 +ClCC(=O)N1CCN(Cc2cccc3ccccc23)CC1,PCM-0102287,x0830 +Cc1ccccc1CN2CCCN(CC2)C(=O)CCl,PCM-0102911,x0831 +O=C([C@@H]1[C@H](C2=CSC=C2)CCC1)N,POB0129,x0874 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+ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2,PCM-0102704,x1308 +ClCC(=O)N(C1CS(=O)(=O)C=C1)c2ccccc2,PCM-0102372,x1311 +ClCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1,PCM-0102277,x1334 +Cc1ccc(C)c(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl,PCM-0102353,x1336 +COc1cccc2sc(NC(=O)CCl)nc12,PCM-0103067,x1348 +ClCC(=O)N1CCC(CC1)NC(=O)c2ccccc2,PCM-0102575,x1351 +Oc1ccccc1NC(=O)C2CCN(CC2)C(=O)CCl,PCM-0102389,x1358 +Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)CCl,PCM-0102539,x1374 +Fc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)CCl,PCM-0102868,x1375 +ClCC(=O)N1CCC(CC1)C(=O)N2CCCCC2,PCM-0102972,x1380 +CC(NC(=O)CCl)c1cccc(Cl)c1,PCM-0102190,x1382 +ClCC(=O)Nc1cccc(c1)N2CCCC2=O,PCM-0102179,x1384 +ClCC(=O)N1CCN(Cc2ccc(Br)s2)CC1,PCM-0102169,x1385 +ClCC(=O)N1CCN(Cc2ccsc2)CC1,PCM-0102739,x1386 +ClCC(=O)N1CC(c2ccccc2)c3ccccc3C1,PCM-0102432,x1392 +ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)s2,PCM-0102121,x1402 +ClCC(=O)N1CCN(CC1)C(=O)c2cccs2,PCM-0102306,x1412 +ClCC(=O)N1CCN(Cc2cccs2)CC1,PCM-0102243,x1418 +COc1ccc(cc1)N2CCN(CC2)C(=O)CCl,PCM-0102254,x1425 +CC(C)N(C)C(=O)C1CCN(CC1)C(=O)CCl,PCM-0102974,x1458 +ClCC(=O)Nc1cccnc1Cl,PCM-0102274,x1478 +CC(=O)N1CCN(CC1)C(=O)CCl,PCM-0102535,x1493 \ No newline at end of file diff --git a/scripts/01-prep-all-receptors.py b/scripts/00-prep-all-receptors.py similarity index 100% rename from scripts/01-prep-all-receptors.py rename to scripts/00-prep-all-receptors.py diff --git a/scripts/01-check-receptors.py b/scripts/01-check-receptors.py new file mode 100644 index 0000000..881f8ab --- /dev/null +++ b/scripts/01-check-receptors.py @@ -0,0 +1,25 @@ +""" +Check all receptors can be set up in OpenMM +""" + +from simtk import openmm, unit +from simtk.openmm import app + +protein_forcefield = 'amber14/protein.ff14SB.xml' +forcefield = app.ForceField(protein_forcefield) + +import glob +files = glob.glob('../receptors/Mpro-*-protein.pdb') +for filename in files: + print(filename) + + # Filter out UNK + pdbfile_contents = [ line for line in open(filename, 'r') if 'UNK' not in line ] + from io import StringIO + infile = StringIO(''.join(pdbfile_contents)) + + pdbfile = app.PDBFile(infile) + try: + system = forcefield.createSystem(pdbfile.topology) + except Exception as e: + print(e) diff --git a/scripts/02-dock-ligands-to-all-receptors-multiprocessing.py b/scripts/02-dock-ligands-to-all-receptors-multiprocessing.py new file mode 100644 index 0000000..e337e9d --- /dev/null +++ b/scripts/02-dock-ligands-to-all-receptors-multiprocessing.py @@ -0,0 +1,145 @@ +# Read ligands +def read_csv_molecules(filename): + """Read molecules from the specified path + + Parameters + ---------- + filename : str + File from which molecules are to be read + + Returns + ------- + molecules : list of openeye.oechem.OEMol + The read molecules + """ + + from openeye import oechem + mol = oechem.OEMol() + molecules = list() + with oechem.oemolistream(filename) as ifs: + while oechem.OEReadCSVFile(ifs, mol): + molecules.append(oechem.OEMol(mol)) + return molecules + +# Read molecules to dock +import os +prefix = 'covid_submissions_03_26_2020' +#prefix = 'mpro_fragments_03_25_2020' +molecules = read_csv_molecules(os.path.join('../molecules', prefix + '.csv')) + + +def dock_molecules_to_receptor(receptor_filename): + """ + Dock the specified molecules, writing out to specified file + + Parameters + ---------- + receptor_filename : str + Receptor .oeb.gz filename + fragment : str + The fragment name to dock to + + """ + import os + + # Read the receptor + from openeye import oechem, oedocking + receptor = oechem.OEGraphMol() + if not oedocking.OEReadReceptorFile(receptor, receptor_filename): + oechem.OEThrow.Fatal("Unable to read receptor") + + if not oedocking.OEReceptorHasBoundLigand(receptor): + raise Exception("Receptor does not have bound ligand") + + #print('Initializing receptor...') + dockMethod = oedocking.OEDockMethod_Hybrid2 + dockResolution = oedocking.OESearchResolution_Default + dock = oedocking.OEDock(dockMethod, dockResolution) + success = dock.Initialize(receptor) + + # Set up Omega + #print('Expanding conformers...') + from openeye import oeomega + #omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Dense) + omegaOpts = oeomega.OEOmegaOptions() + omega = oeomega.OEOmega(omegaOpts) + omega.SetStrictStereo(False) + + # Dock molecules + docked_molecules = list() + for mol in molecules: + dockedMol = oechem.OEGraphMol() + + # Expand conformers + omega.Build(mol) + + # Dock molecule + #print(f'Docking {mol.NumConfs()} conformers...') + retCode = dock.DockMultiConformerMolecule(dockedMol, mol) + if (retCode != oedocking.OEDockingReturnCode_Success): + print("Docking Failed with error code " + oedocking.OEDockingReturnCodeGetName(retCode)) + continue + + # Store docking data + sdtag = oedocking.OEDockMethodGetName(dockMethod) + oedocking.OESetSDScore(dockedMol, dock, sdtag) + dock.AnnotatePose(dockedMol) + + docked_molecules.append( oechem.OEMol(dockedMol) ) + + return docked_molecules + +def dock_molecules_to_file(fragment): + import oechem + basedir = 'parallel' + + # Determine reecptor filename + receptor_filename = os.path.join(f'../receptors/Mpro-{fragment}-receptor.oeb.gz') + + # Dock molecules + try: + docked_molecules = dock_molecules_to_receptor(receptor_filename) + except Exception as e: + print(e) + return + + # Write molecules + if len(docked_molecules) > 0: + output_filename = os.path.join(basedir, f'{fragment} - docked.oedb') + with oechem.oemolostream(output_filename) as ofs: + for docked_molecule in docked_molecules: + oechem.OESetSDData(docked_molecule, "fragments", fragment) + oechem.OEWriteMolecule(ofs, docked_molecule) + +if __name__ == '__main__': + # Dock the ligands + import os + from openeye import oechem + + # Generate list of all X-ray fragments + fragment_molecules = read_csv_molecules(os.path.join('../molecules', 'mpro_fragments_03_25_2020.csv')) + all_fragments = [ oechem.OEGetSDData(molecule, "fragments") for molecule in fragment_molecules ] + + # filter fragments + all_fragments = [ fragment for fragment in all_fragments if os.path.exists(os.path.join(f'../receptors/Mpro-{fragment}-receptor.oeb.gz')) ] + + # Dock molecules in parallel + print('Processing in parallel...') + from multiprocessing import Pool + from tqdm import tqdm + with Pool() as pool: + max_ = len(all_fragments) + with tqdm(total=max_) as pbar: + for i, _ in enumerate(pool.imap_unordered(dock_molecules_to_file, all_fragments)): + pbar.update() + + # Join + print('Joining files...') + with oechem.oemolostream(f'{prefix} - docked.sdf') as ofs: + for molecule in molecules: + filename = os.path.join(basedir, f'{molecule.GetTitle()} - all-docked.oeb') + if os.path.exists(filename): + with oechem.oemolistream(filename) as ifs: + mol = oechem.OEMol() + while oechem.OEReadMolecule(ifs, mol): + oechem.OEWriteMolecule(ofs, mol) diff --git a/scripts/02-dock-ligands-to-all-receptors-orion.py b/scripts/02-dock-ligands-to-all-receptors-orion.py new file mode 100644 index 0000000..c40dd88 --- /dev/null +++ b/scripts/02-dock-ligands-to-all-receptors-orion.py @@ -0,0 +1,115 @@ +# Read ligands +def read_csv_molecules(filename): + """Read molecules from the specified path + + Parameters + ---------- + filename : str + File from which molecules are to be read + + Returns + ------- + molecules : list of openeye.oechem.OEMol + The read molecules + """ + + from openeye import oechem + mol = oechem.OEMol() + molecules = list() + with oechem.oemolistream(filename) as ifs: + while oechem.OEReadCSVFile(ifs, mol): + molecules.append(oechem.OEMol(mol)) + return molecules + +def upload_receptors(all_fragments, project=2509): + from orionclient.session import APISession + from orionclient.types import Dataset + + receptor_datasets = dict() + for fragment in all_fragments: + dataset_name = f'Mpro-{fragment}-receptor' + receptor_filename = os.path.join(f'../receptors/Mpro-{fragment}-receptor.oeb.gz') + print(receptor_filename) + + # Check if exists + filters = {"name": f"Mpro-{fragment}-receptor", "project": project} + existing_datasets = [dataset for dataset in APISession.list_resources(Dataset, filters=filters)] + if len(existing_datasets) == 0: + print(' Uploading...') + id = Dataset.upload(APISession, dataset_name, receptor_filename, project=project) + receptor_datasets[fragment] = id + else: + print(' Already exists, skipping.') + receptor_datasets[fragment] = existing_datasets[0].id + + print(receptor_datasets) + import pickle + with open('receptor-datasets.pkl', 'wb') as handle: + pickle.dump(receptor_datasets, handle, protocol=pickle.HIGHEST_PROTOCOL) + +def dock_to_receptors(all_fragments, conformers_fileid=16535, project=2509): + from orionclient.session import APISession + from orionclient.types import Dataset + + for fragment in all_fragments: + print(fragment) + + # Check output exists + filters = {"name": f"covid_submissions_03_26_2020 - docked to {fragment}", "project": project} + existing_datasets = [dataset for dataset in APISession.list_resources(Dataset, filters=filters)] + if len(existing_datasets) > 0: + print(' Already exists, skipping') + continue + + filters = {"name": f"Mpro-{fragment}-receptor", "project": project} + receptor_datasets = [dataset for dataset in APISession.list_resources(Dataset, filters=filters)] + receptor_fileid = receptor_datasets[0].id + cmd = f'ocli --json jobs start 10634 "docking to {fragment}" --in={conformers_fileid} --receptor={receptor_fileid} --out "covid_submissions_03_26_2020 - docked to {fragment}"' + print(cmd) + + import subprocess + returned_output = subprocess.check_output(cmd, shell=True) + print(returned_output) + +def download_docked_datasets(all_fragments, project=2509): + from orionclient.session import APISession + from orionclient.types import Dataset + + receptor_datasets = dict() + for fragment in all_fragments: + print(fragment) + + # Check output exists + dataset_name = f"covid_submissions_03_26_2020 - docked to {fragment}" + filters = {"name": dataset_name, "project": project} + existing_datasets = [dataset for dataset in APISession.list_resources(Dataset, filters=filters)] + if len(existing_datasets) > 0: + filename = dataset_name + '.sdf' + import os + if not os.path.exists(filename): + existing_datasets[0].download_to_file(filename) + +if __name__ == '__main__': + # Dock the ligands + import os + from openeye import oechem + + # Generate list of all X-ray fragments + fragment_molecules = read_csv_molecules(os.path.join('../molecules', 'mpro_fragments_03_25_2020.csv')) + all_fragments = [ oechem.OEGetSDData(molecule, "fragments") for molecule in fragment_molecules ] + + # Filter fragments to only retain those with prepped receptor structures + all_fragments = [ fragment for fragment in all_fragments if os.path.exists(os.path.join(f'../receptors/Mpro-{fragment}-receptor.oeb.gz')) ] + + from orionclient.session import APISession + from orionclient.types import Dataset + + # Upload receptor datasets + #upload_receptors(all_fragments) + + # Get all receptor datasets + #dock_to_receptors(all_fragments) + + # Get data + all_fragments = all_fragments[0:2] + download_docked_datasets(all_fragments) diff --git a/scripts/02-dock-ligands-to-corresponding-receptors-multiprocessing.py b/scripts/02-dock-ligands-to-corresponding-receptors-multiprocessing.py index b32b64c..2859f69 100644 --- a/scripts/02-dock-ligands-to-corresponding-receptors-multiprocessing.py +++ b/scripts/02-dock-ligands-to-corresponding-receptors-multiprocessing.py @@ -46,7 +46,7 @@ def dock_molecule(molecule, default_receptor='x0387'): molecule = oechem.OEMol(molecule) # Extract list of corresponding receptor(s) - fragments = list() + fragments = list() fragments = oechem.OEGetSDData(molecule, "fragments").split(',') fragments = [ fragment for fragment in fragments if os.path.exists(f'../receptors/Mpro-{fragment}-receptor.oeb.gz') ] @@ -164,7 +164,8 @@ def dock_molecule_from_file(name): import os from openeye import oechem - prefix = 'covid_submissions_03_26_2020' + #prefix = 'covid_submissions_03_26_2020' + prefix = 'mpro_fragments_03_25_2020' molecules = read_csv_molecules(os.path.join('../molecules', prefix + '.csv')) # Write molecules independently diff --git a/scripts/04-parameterize-ligands.py b/scripts/04-parameterize-ligands.py new file mode 100644 index 0000000..7d065d6 --- /dev/null +++ b/scripts/04-parameterize-ligands.py @@ -0,0 +1,55 @@ +""" +Generate JSON caches of parameters for all ligands +""" + +small_molecule_forcefield = 'openff-1.1.0' +basepath = 'json-files' + +def generate_parameters(molecule, basepath='json-files', small_molecule_forcefield='openff-1.1.0'): + """ + Generate JSON parameter cache for a molecule in f'{basepath}/{molecule.name}.json' + + Parameters + ---------- + molecule : openforcefield.topology.Molecule + The molecule to parameterize + + """ + # Create generator + import os + cache_filename = f'parallel/{molecule.name}.json' + if os.path.exists: + return + + # Generate and cache parameters + from openmmforcefields.generators import SystemGenerator + system_generator = SystemGenerator(small_molecule_forcefield=small_molecule_forcefield, molecules=[molecule], cache=cache_filename) + try: + system_generator.create_system(molecule.to_topology().to_openmm()) + except Exception as e: + print(f'FAILED: {molecule.smiles}') + print(e) + + del system_generator + +if __name__ == '__main__': + + # Read molecules + from openforcefield.topology import Molecule + molecules = Molecule.from_file('../docking/covid_submissions_03_26_2020 - docked.sdf', allow_undefined_stereo=True) + + # Extract unique molecules + molecules = list(set(molecules)) + print(f'There are {len(molecules)} unique molecules...') + + import os + os.mkdir(basepath) + + # Parameterize in parallel + from multiprocessing import Pool + from tqdm import tqdm + with Pool() as pool: + max_ = len(molecules) + with tqdm(total=max_) as pbar: + for i, _ in enumerate(pool.imap_unordered(generate_parameters, molecules)): + pbar.update() diff --git a/scripts/05-combine-all-docking-results.py b/scripts/05-combine-all-docking-results.py new file mode 100644 index 0000000..21df46a --- /dev/null +++ b/scripts/05-combine-all-docking-results.py @@ -0,0 +1,95 @@ +""" +Combine all docking results +""" + +# Read ligands +def read_csv_molecules(filename): + """Read molecules from the specified path + + Parameters + ---------- + filename : str + File from which molecules are to be read + + Returns + ------- + molecules : list of openeye.oechem.OEMol + The read molecules + """ + + from openeye import oechem + mol = oechem.OEMol() + molecules = list() + with oechem.oemolistream(filename) as ifs: + while oechem.OEReadCSVFile(ifs, mol): + molecules.append(oechem.OEMol(mol)) + return molecules + +if __name__ == '__main__': + # Dock the ligands + import os + from openeye import oechem + + prefix = 'covid_submissions_03_26_2020' + + # Generate list of all X-ray fragments + fragment_molecules = read_csv_molecules(os.path.join('../molecules', 'mpro_fragments_03_25_2020.csv')) + all_fragments = [ oechem.OEGetSDData(molecule, "fragments") for molecule in fragment_molecules ] + + # Filter fragments to only retain those with prepped receptor structures + all_fragments = [ fragment for fragment in all_fragments if os.path.exists(os.path.join(f'../receptors/Mpro-{fragment}-receptor.oeb.gz')) ] + + def score(molecule): + """Return the docking score""" + return float(oechem.OEGetSDData(molecule, 'Chemgauss4 Score')) + + # Read molecules, keeping only best scoring ones + from tqdm import tqdm + print('Reading records...') + docked_molecules = dict() + receptors = dict() + import drconvert + for fragment in tqdm(all_fragments): + filename = f'../docking/{prefix} - docked to {fragment}.oeb' + if os.path.exists(filename): + datarecords = drconvert.RecordConvertToMols(filename) + for molecule in datarecords: + # Annotate which fragment this was docked to + oechem.OESetSDData(molecule, 'fragments', fragment) + + if molecule.NumAtoms() > 1000: + # Store protein + molecule.SetTitle(fragment) + receptors[fragment] = oechem.OEMol(molecule) + else: + # Store ligands in best docked poses + oechem.OEDeleteSDData(molecule, 'Number of Confs') + CID = molecule.GetTitle() + if CID not in docked_molecules: + docked_molecules[CID] = oechem.OEMol(molecule) + else: + if score(molecule) < score(docked_molecules[CID]): + docked_molecules[CID] = oechem.OEMol(molecule) + + # Sort compounds + docked_molecules = [docked_molecules[CID] for CID in docked_molecules] + docked_molecules.sort(key=score) + + # Write all molecules in order of increasing score + print('Writing molecules to CSV...') + filename = f'{prefix} - top docked.csv' + with oechem.oemolostream(filename) as ofs: + ofs.SetFormat(oechem.OEFormat_CSV) + for molecule in docked_molecules: + if molecule.NumAtoms() < 1000: + # Only write small molecules (not proteins) + oechem.OEWriteMolecule(ofs, molecule) + + # Write molecules + print('Writing molecules to SDF...') + filename = f'{prefix} - top docked.sdf' + with oechem.oemolostream(filename) as ofs: + for molecule in docked_molecules: + if molecule.NumAtoms() < 1000: + # Only write small molecules (not proteins) + oechem.OEWriteMolecule(ofs, molecule) diff --git a/scripts/README.md b/scripts/README.md index d5cf1b7..665c7ae 100644 --- a/scripts/README.md +++ b/scripts/README.md @@ -3,10 +3,14 @@ This script uses the [OpenEye OEDocking toolkit](https://docs.eyesopen.com/toolkits/python/dockingtk/index.html) to perform hybrid docking of small molecules. ## Manifest -* `01-prep-all-receptors.py` - prepare `OEReceptor` files from all DiamondMX structures using [Spruce](https://docs.eyesopen.com/toolkits/python/sprucetk/index.html) +* `00-prep-all-receptors.py` - prepare `OEReceptor` files from all DiamondMX structures using [Spruce](https://docs.eyesopen.com/toolkits/python/sprucetk/index.html); note that generated PDB files for the protein contain `UNK` atoms in the case of covalent inhibitors---these must be filtered out +* `01-check-receptors.py` - check that `Mpro-*-protein.pdb` files can be assigned AMBER14SB parameters if `UNK` atoms are filtered out * `02-dock-ligands-to-corresponding-receptors.py` - dock small molecule ligands to their corresponding receptor structures * `02-dock-ligands-to-corresponding-receptors-multiprocessing.py` - dock small molecule ligands to their corresponding receptor structures +* `02-dock-ligands-to-all-receptors-orion.py` - upload receptors to Orion for parallel docking IN THE CLOUD! * `03-dock-ligands-to-one-receptor.py` - dock small molecule ligands to a pre-specified receptor (optional utility) +* `04-parameterize-ligands.py` - pre-generate JSON parameter caches for [`openmmforcefields.generators.SystemGenerator`](https://github.com/openmm/openmmforcefields#automating-force-field-management-with-systemgenerator) in `json-files/` +* `05-combine-all-docking-results.py` - combine all Orion datarecord results into CSV and SDF files ## Docking protocol