1. Barcelona Supercomputing Center
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Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

This dataset derived results are published in:

Manuscript title: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

DOI: 10.1038/s41597-022-01261-1

View as:
  • ROOT
    • AB-DB A47934 -1
    • AB-DB Aminocoumarins - Chlorobiocin -1
    • AB-DB Aminocoumarins - Declovanillobiocin -1
    • AB-DB Aminocoumarins - Isovanillobiocin -1
    • AB-DB Aminocoumarins - Novclobiocin_101 -1
    • AB-DB Aminocoumarins - Novobiocin -1
    • AB-DB Aminocoumarins - Plazomicin +5
    • AB-DB Aminocoumarins - Ribostamycin +3
    • AB-DB Aminocoumarins - Ribostamycin +4
    • AB-DB Aminocoumarins - Vanillobiocin -1
    • AB-DB Aminoglycosides - Amikacin +3
    • AB-DB Aminoglycosides - Amikacin +4
    • AB-DB Aminoglycosides - Apramycin +4
    • AB-DB Aminoglycosides - Arbekacin +4
    • AB-DB Aminoglycosides - Arbekacin +5
    • AB-DB Aminoglycosides - Dibekacin +4
    • AB-DB Aminoglycosides - Dibekacin +5
    • AB-DB Aminoglycosides - Gentamicin +4
    • AB-DB Aminoglycosides - Hygrovetine +2
    • AB-DB Aminoglycosides - Hygrovetine +3
    • AB-DB Aminoglycosides - Isepamicin +4
    • AB-DB Aminoglycosides - Kanamycin +3
    • AB-DB Aminoglycosides - Kanamycin +4
    • AB-DB Aminoglycosides - Neomycin +5
    • AB-DB Aminoglycosides - Neomycin +6
    • AB-DB Aminoglycosides - Netilmicin +4
    • AB-DB Aminoglycosides - Netilmicin +5
    • AB-DB Aminoglycosides - Paromomycin +4
    • AB-DB Aminoglycosides - Paromomycin +5
    • AB-DB Aminoglycosides - Sisomicin +4
    • AB-DB Aminoglycosides - Sisomicin +5
    • AB-DB Aminoglycosides - Spectinomycin +1
    • AB-DB Aminoglycosides - Spectinomycin +2
    • AB-DB Aminoglycosides - Streptomycin +3
    • AB-DB Aminoglycosides - Tobramycin +4
    • AB-DB Aminoglycosides - Tobramycin +5
    • AB-DB Anthracenediones - Mitoxantrone +2
    • AB-DB Anthracenediones - Pixantrone +2
    • AB-DB Anthracyclines - Daunorubicin +1
    • AB-DB Anthracyclines - Doxorubicin +1
    • AB-DB Anthracyclines - Epirubicin +1
    • AB-DB Anthracyclines - Idarubicin +1
    • AB-DB Astromicin +4
    • AB-DB Avarofloxacin 0
    • AB-DB Avilamycin 0
    • AB-DB Azamulin 0
    • AB-DB Azidocillin -1
    • AB-DB BC-3205 +1
    • AB-DB BC-7013 0
    • AB-DB Bacampicillin +1
    • AB-DB Bacitracin 0
    • AB-DB Bahlimycin +1
    • AB-DB Bedaquiline +1
    • AB-DB Besifloxacin 0
    • AB-DB Beta lactamase inhibitors - Avibactam -1
    • AB-DB Beta lactamase inhibitors - Bal29880 0
    • AB-DB Beta lactamase inhibitors - Clavulanic_acid -1
    • AB-DB Beta lactamase inhibitors - Durlobactam -1
    • AB-DB Beta lactamase inhibitors - Enmetazobactam 0
    • AB-DB Beta lactamase inhibitors - Nacubactam 0
    • AB-DB Beta lactamase inhibitors - Relebactam 0
    • AB-DB Beta lactamase inhibitors - Sulbactam -1
    • AB-DB Beta lactamase inhibitors - Tazobactam -1
    • AB-DB Beta lactamase inhibitors - Thienamycin 0
    • AB-DB Beta lactamase inhibitors - Zidebactam 0
    • AB-DB Bicozamycin 0
    • AB-DB Bile salts - Taurocholate -1
    • AB-DB Cadazolid -1
    • AB-DB Calcimycin -1
    • AB-DB Capreomycin +4
    • AB-DB Carbadox 0
    • AB-DB Carbapenems - Biapenem 0
    • AB-DB Carbapenems - Doripenem 0
    • AB-DB Carbapenems - Ertapenem -1
    • AB-DB Carbapenems - Faropenem -1
    • AB-DB Carbapenems - Imipenem 0
    • AB-DB Carbapenems - LK-157 -1
    • AB-DB Carbapenems - Meropenem 0
    • AB-DB Carbapenems - Olivanic_acid 0
    • AB-DB Carbapenems - Panipenem 0
    • AB-DB Carbapenems - Razupenem 0
    • AB-DB Carbapenems - Ritipenem -1
    • AB-DB Carbapenems - Sanfetrinem -1
    • AB-DB Carbapenems - Tebipenem -1
    • AB-DB Carbapenems - Tomopenem +1
    • AB-DB Carindacillin -1
    • AB-DB Cefacetrile -1
    • AB-DB Cefatrizine 0
    • AB-DB Cefazedone -1
    • AB-DB Cefbuperazone -1
    • AB-DB Cefcapene -1
    • AB-DB Cefminox -1
    • AB-DB Cefodizime -2
    • AB-DB Cefoselis 0
    • AB-DB Cefotiam 0
    • AB-DB Cefovecin -1
    • AB-DB Cefozopran 0
    • AB-DB Cefquinome 0
    • AB-DB Cefroxadine 0
    • AB-DB Cefteram_pivoxil 0
    • AB-DB Ceftezole -1
    • AB-DB Ceftiofur -1
    • AB-DB Ceftolozane 0
    • AB-DB Cephalosporins - Cefaclor 0
    • AB-DB Cephalosporins - Cefadroxil 0
    • AB-DB Cephalosporins - Cefalonium 0
    • AB-DB Cephalosporins - Cefamandole_nafate -1
    • AB-DB Cephalosporins - Cefamandole_sodium -1
    • AB-DB Cephalosporins - Cefazolin -1
    • AB-DB Cephalosporins - Cefdinir -2
    • AB-DB Cephalosporins - Cefditoren -1
    • AB-DB Cephalosporins - Cefepime 0
    • AB-DB Cephalosporins - Cefetamet -1
    • AB-DB Cephalosporins - Cefiderocol -1
    • AB-DB Cephalosporins - Cefixime -2
    • AB-DB Cephalosporins - Cefmenoxime -1
    • AB-DB Cephalosporins - Cefmetazole -1
    • AB-DB Cephalosporins - Cefonicid -2
    • AB-DB Cephalosporins - Cefoperazone -1
    • AB-DB Cephalosporins - Ceforanide -1
    • AB-DB Cephalosporins - Cefotaxime -1
    • AB-DB Cephalosporins - Cefotetan -2
    • AB-DB Cephalosporins - Cefoxitin -1
    • AB-DB Cephalosporins - Cefpiramide -1
    • AB-DB Cephalosporins - Cefpirome 0
    • AB-DB Cephalosporins - Cefpodoxime -1
    • AB-DB Cephalosporins - Cefprozil 0
    • AB-DB Cephalosporins - Cefsulodin -1
    • AB-DB Cephalosporins - Ceftaroline 0
    • AB-DB Cephalosporins - Ceftazidime -1
    • AB-DB Cephalosporins - Ceftibuten -2
    • AB-DB Cephalosporins - Ceftizoxime -1
    • AB-DB Cephalosporins - Ceftobiprole 0
    • AB-DB Cephalosporins - Ceftriaxone -1
    • AB-DB Cephalosporins - Cefuroxime -1
    • AB-DB Cephalosporins - Cephalexin 0
    • AB-DB Cephalosporins - Cephaloridine 0
    • AB-DB Cephalosporins - Cephalotin -1
    • AB-DB Cephalosporins - Cephapirin -1
    • AB-DB Cephalosporins - Cephradine 0
    • AB-DB Cephalosporins - Loracarbef -1
    • AB-DB Cephalosporins - Loracarbef 0
    • AB-DB Cephalosporins - Nitrocefin -1
    • AB-DB Chloroeremomycin +2
    • AB-DB Clofazimine 0
    • AB-DB Clofoctol 0
    • AB-DB Clometocillin -1
    • AB-DB Clomocycline 0
    • AB-DB DHFR inhibitors - Brodimoprim +1
    • AB-DB DHFR inhibitors - Brodimoprim 0
    • AB-DB DHFR inhibitors - Epiroprim 0
    • AB-DB DHFR inhibitors - Iclaprim-R 0
    • AB-DB DHFR inhibitors - Iclaprim-S 0
    • AB-DB DHFR inhibitors - Tetroxoprim +1
    • AB-DB DHFR inhibitors - Tetroxoprim 0
    • AB-DB DHFR inhibitors - Triclosan 0
    • AB-DB DHFR inhibitors - Trimethoprim +1
    • AB-DB DHFR inhibitors - Trimethoprim 0
    • AB-DB Dalbavancin +1
    • AB-DB Daptomycin -3
    • AB-DB Delamanid 0
    • AB-DB Detergents - Deoxycholate -1
    • AB-DB Dihydrostreptomycin +3
    • AB-DB Efflux pumps inhibitors - Amitriptyline +1
    • AB-DB Efflux pumps inhibitors - Chlorpromazine +1
    • AB-DB Efflux pumps inhibitors - D13-9001 -1
    • AB-DB Efflux pumps inhibitors - MBX2319 0
    • AB-DB Efflux pumps inhibitors - MBX2931 +1
    • AB-DB Efflux pumps inhibitors - MBX2931 0
    • AB-DB Efflux pumps inhibitors - MBX3132 0
    • AB-DB Efflux pumps inhibitors - MBX3135 0
    • AB-DB Efflux pumps inhibitors - NMP +1
    • AB-DB Efflux pumps inhibitors - PAbN +2
    • AB-DB Enramycin_A +2
    • AB-DB Enramycin_B +2
    • AB-DB Eravacycline +1
    • AB-DB Fidaxomicin 0
    • AB-DB Finafloxacin 0
    • AB-DB Flurithromycin +1
    • AB-DB Furaltadone +1
    • AB-DB Furazidine 0
    • AB-DB Fusidanes - Fusidic_acid -1
    • AB-DB Fusidanes - Helvolic_acid -1
    • AB-DB Gamithromycin +2
    • AB-DB Gausemycin_A -1
    • AB-DB Halquinol 0
    • AB-DB Ibafloxacin -1
    • AB-DB Ionomycin -1
    • AB-DB Josamycin +1
    • AB-DB Kitasamycin +1
    • AB-DB Laidlomycin -1
    • AB-DB Lasalocid -1
    • AB-DB Lascufloxacin 0
    • AB-DB Lefamulin +1
    • AB-DB Levonadifloxacin -1
    • AB-DB Lincosamides - Clindamycin +1
    • AB-DB Lincosamides - Desalicetin +1
    • AB-DB Lincosamides - Desalicetin 0
    • AB-DB Lincosamides - Lincomycin +1
    • AB-DB Lincosamides - Pirlimycin +1
    • AB-DB Lymecycline +1
    • AB-DB Macrolides - Azithromycin +2
    • AB-DB Macrolides - Cethromycin +1
    • AB-DB Macrolides - Clarithromycin +1
    • AB-DB Macrolides - Dirithromycin +2
    • AB-DB Macrolides - Erythromycin +1
    • AB-DB Macrolides - Modithromycin +1
    • AB-DB Macrolides - Roxithromycin +1
    • AB-DB Macrolides - Spiramycin +2
    • AB-DB Macrolides - Telithromycin +1
    • AB-DB Maduramicin -1
    • AB-DB Mecillinam 0
    • AB-DB Metampicillin -1
    • AB-DB Micronomicin +4
    • AB-DB Midecamycin +1
    • AB-DB Miocamycin +1
    • AB-DB Monensin -1
    • AB-DB Monobactams - Aztreonam -2
    • AB-DB Monobactams - Bal19764 -1
    • AB-DB Monobactams - Bal30072 -1
    • AB-DB Monobactams - Carumonam -2
    • AB-DB Monobactams - Gloximonam 0
    • AB-DB Monobactams - Nacubactam -1
    • AB-DB Monobactams - Nocardicin -2
    • AB-DB Monobactams - Oximonam -1
    • AB-DB Monobactams - Pirazmonam -2
    • AB-DB Monobactams - Tigemonam -2
    • AB-DB Morinamide 0
    • AB-DB Nanchangmycin -1
    • AB-DB Narasin -1
    • AB-DB Nemonoxacin 0
    • AB-DB Nitarsone 0
    • AB-DB Nitrofurans - Furazolidone 0
    • AB-DB Nitrofurans - Nifuratel 0
    • AB-DB Nitrofurans - Nifurfoline 0
    • AB-DB Nitrofurans - Nifuroxazide 0
    • AB-DB Nitrofurans - Nifurquinazol 0
    • AB-DB Nitrofurans - Nifurtimox 0
    • AB-DB Nitrofurans - Nifurtoinol 0
    • AB-DB Nitrofurans - Nifurzide 0
    • AB-DB Nitrofurans - Nitrofurantoin 0
    • AB-DB Nitrofurans - Nitrofurazone 0
    • AB-DB Nitrofurans - Nitrovin 0
    • AB-DB Nitrofurans - Tinidazole 0
    • AB-DB Nitroxoline 0
    • AB-DB Nucleosides - A-500359A 0
    • AB-DB Nucleosides - A-503083E 0
    • AB-DB Nucleosides - Capuramycin 0
    • AB-DB Nucleosides - Puromycin +1
    • AB-DB Olaquindox 0
    • AB-DB Oleandomycin +1
    • AB-DB Oritavancin +2
    • AB-DB Ormetoprim 0
    • AB-DB Ornidazole 0
    • AB-DB Others - Acriflavine +1
    • AB-DB Others - Cycloserine 0
    • AB-DB Others - Dapsone 0
    • AB-DB Others - Enterobactin -3
    • AB-DB Others - Ethambutol +1
    • AB-DB Others - Ethidium +1
    • AB-DB Others - Ethionamide 0
    • AB-DB Others - Fosfomycin -1
    • AB-DB Others - HT33342 +1
    • AB-DB Others - Halicin 0
    • AB-DB Others - Isoniazid 0
    • AB-DB Others - Metronidazole 0
    • AB-DB Others - Platensimycin -1
    • AB-DB Others - Propidium +2
    • AB-DB Others - Pseudomonic_acid_A -1
    • AB-DB Others - Rhodamine-6G +1
    • AB-DB Others - Tetraphenylphosphonium +1
    • AB-DB Others - WCK-4234 -1
    • AB-DB Oxacephem - Flomoxef -1
    • AB-DB Oxacephem - Latamoxef -2
    • AB-DB Oxazolidinones - Contezolid 0
    • AB-DB Oxazolidinones - Eperezolid 0
    • AB-DB Oxazolidinones - Linezolid 0
    • AB-DB Oxazolidinones - Posizolid 0
    • AB-DB Oxazolidinones - Radezolid +1
    • AB-DB Oxazolidinones - Ranbezolid 0
    • AB-DB Oxazolidinones - Sutezolid 0
    • AB-DB Oxazolidinones - Tedizolid 0
    • AB-DB Ozenoxacin -1
    • AB-DB Para-aminosalicylic_acid -1
    • AB-DB Penamecillin 0
    • AB-DB Penethamate_hydriodide +1
    • AB-DB Penicillins - 6apa -1
    • AB-DB Penicillins - Amoxicillin 0
    • AB-DB Penicillins - Ampicillin 0
    • AB-DB Penicillins - Azlocillin -1
    • AB-DB Penicillins - Carbenicillin -2
    • AB-DB Penicillins - Cloxacillin -1
    • AB-DB Penicillins - Dicloxacillin -1
    • AB-DB Penicillins - Epicillin 0
    • AB-DB Penicillins - Flucloxacillin -1
    • AB-DB Penicillins - Hetacillin -1
    • AB-DB Penicillins - Methicillin -1
    • AB-DB Penicillins - Mezlocillin -1
    • AB-DB Penicillins - Nafcillin -1
    • AB-DB Penicillins - Oxacillin -1
    • AB-DB Penicillins - PenicillinG -1
    • AB-DB Penicillins - PenicillinV -1
    • AB-DB Penicillins - Piperacillin -1
    • AB-DB Penicillins - Sulbenicillin -2
    • AB-DB Penicillins - Temocillin -2
    • AB-DB Penicillins - Ticarcillin -2
    • AB-DB Pheneticillin -1
    • AB-DB Phenicols - Azidamfenicol 0
    • AB-DB Phenicols - Chloramphenicol 0
    • AB-DB Phenicols - Florfenicol 0
    • AB-DB Phenicols - Tevenel 0
    • AB-DB Phenicols - Thiamphenicol 0
    • AB-DB Phthalylsulfathiazole -1
    • AB-DB Pipacycline +1
    • AB-DB Piromidic_acid -1
    • AB-DB Pivampicillin 0
    • AB-DB Pleuromutilin 0
    • AB-DB Pradofloxacin 0
    • AB-DB Pretomanid 0
    • AB-DB Pristinamycin 0
    • AB-DB Propicillin -1
    • AB-DB Protionamide 0
    • AB-DB Pseudomonic_acid_B -1
    • AB-DB Pyrazinamide 0
    • AB-DB Pyrimethamine 0
    • AB-DB Quinolones - Cinoxacin -1
    • AB-DB Quinolones - Ciprofloxacin -1
    • AB-DB Quinolones - Ciprofloxacin 0
    • AB-DB Quinolones - Clinafloxacin 0
    • AB-DB Quinolones - Danofloxacin 0
    • AB-DB Quinolones - Delafloxacin -1
    • AB-DB Quinolones - Difloxacin -1
    • AB-DB Quinolones - Difloxacin 0
    • AB-DB Quinolones - Dx-619 0
    • AB-DB Quinolones - Enoxacin -1
    • AB-DB Quinolones - Enoxacin 0
    • AB-DB Quinolones - Enrofloxacin -1
    • AB-DB Quinolones - Enrofloxacin 0
    • AB-DB Quinolones - Fleroxacin -1
    • AB-DB Quinolones - Fleroxacin 0
    • AB-DB Quinolones - Flumequine -1
    • AB-DB Quinolones - Garenoxacin 0
    • AB-DB Quinolones - Gatifloxacin 0
    • AB-DB Quinolones - Gemifloxacin 0
    • AB-DB Quinolones - Grepafloxacin 0
    • AB-DB Quinolones - Levofloxacin -1
    • AB-DB Quinolones - Levofloxacin 0
    • AB-DB Quinolones - Lomefloxacin -1
    • AB-DB Quinolones - Lomefloxacin 0
    • AB-DB Quinolones - Marbofloxacin -1
    • AB-DB Quinolones - Moxifloxacin 0
    • AB-DB Quinolones - Nadifloxacin -1
    • AB-DB Quinolones - Nalidixic_acid -1
    • AB-DB Quinolones - Norfloxacin -1
    • AB-DB Quinolones - Norfloxacin 0
    • AB-DB Quinolones - Ofloxacin -1
    • AB-DB Quinolones - Ofloxacin 0
    • AB-DB Quinolones - Orbifloxacin 0
    • AB-DB Quinolones - Oxolinic_acid -1
    • AB-DB Quinolones - Pazufloxacin 0
    • AB-DB Quinolones - Pefloxacin -1
    • AB-DB Quinolones - Pefloxacin 0
    • AB-DB Quinolones - Pipemidic_acid 0
    • AB-DB Quinolones - Prulifloxacin -1
    • AB-DB Quinolones - Rosoxacin -1
    • AB-DB Quinolones - Rufloxacin 0
    • AB-DB Quinolones - Sarafloxacin -1
    • AB-DB Quinolones - Sarafloxacin 0
    • AB-DB Quinolones - Sitafloxacin 0
    • AB-DB Quinolones - Sparfloxacin 0
    • AB-DB Quinolones - Temafloxacin 0
    • AB-DB Quinolones - Trovafloxacin 0
    • AB-DB Quinupristin +1
    • AB-DB Ramoplanin_A1 +2
    • AB-DB Ramoplanin_A2 +2
    • AB-DB Ramoplanin_A3 +2
    • AB-DB Retapamulin +1
    • AB-DB Rifabutin +1
    • AB-DB Rifamycin 0
    • AB-DB Rifamycins - Rifalazil 0
    • AB-DB Rifamycins - Rifampicin +1
    • AB-DB Rifamycins - Rifampicin 0
    • AB-DB Rifapentine +1
    • AB-DB Rifaximin 0
    • AB-DB Rokitamycin +1
    • AB-DB Rolitetracycline +1
    • AB-DB Ronidazole 0
    • AB-DB Roxarsone 0
    • AB-DB Salinomycin -1
    • AB-DB Sarecycline 0
    • AB-DB Secnidazole 0
    • AB-DB Semduramicin -1
    • AB-DB Streptogramins - Dalfopristin 0
    • AB-DB Sulfaisodimidine -1
    • AB-DB Sulfalene -1
    • AB-DB Sulfamazone -2
    • AB-DB Sulfametomidine -1
    • AB-DB Sulfametrole -1
    • AB-DB Sulfamoxole -1
    • AB-DB Sulfanilamide 0
    • AB-DB Sulfaperin -1
    • AB-DB Sulfathiourea -1
    • AB-DB Sulphonamides - Sulfabenzamide -1
    • AB-DB Sulphonamides - Sulfacetamide -1
    • AB-DB Sulphonamides - Sulfachlorpyridazine -1
    • AB-DB Sulphonamides - Sulfadiazine -1
    • AB-DB Sulphonamides - Sulfadimethoxine -1
    • AB-DB Sulphonamides - Sulfaguanidine 0
    • AB-DB Sulphonamides - Sulfamerazine -1
    • AB-DB Sulphonamides - Sulfamerazine 0
    • AB-DB Sulphonamides - Sulfameter -1
    • AB-DB Sulphonamides - Sulfamethazine -1
    • AB-DB Sulphonamides - Sulfamethazine 0
    • AB-DB Sulphonamides - Sulfamethizole -1
    • AB-DB Sulphonamides - Sulfamethoxazole -1
    • AB-DB Sulphonamides - Sulfamethoxypyridazine -1
    • AB-DB Sulphonamides - Sulfamonomethoxine -1
    • AB-DB Sulphonamides - Sulfamylon +1
    • AB-DB Sulphonamides - Sulfanitran -1
    • AB-DB Sulphonamides - Sulfanitran 0
    • AB-DB Sulphonamides - Sulfaphenazole -1
    • AB-DB Sulphonamides - Sulfapyridine -1
    • AB-DB Sulphonamides - Sulfaquinoxaline -1
    • AB-DB Sulphonamides - Sulfathiazole -1
    • AB-DB Sulphonamides - Sulfathiazole 0
    • AB-DB Sulphonamides - Sulfisoxazole -1
    • AB-DB Sultamicillin 0
    • AB-DB TBI-166 0
    • AB-DB Talampicillin 0
    • AB-DB Teicoplanin 0
    • AB-DB Telavancin +1
    • AB-DB Terizidone -2
    • AB-DB Tetracyclines - Chlortetracycline 0
    • AB-DB Tetracyclines - Demeclocycline 0
    • AB-DB Tetracyclines - Doxycycline 0
    • AB-DB Tetracyclines - Meclocycline 0
    • AB-DB Tetracyclines - Methacycline 0
    • AB-DB Tetracyclines - Minocycline 0
    • AB-DB Tetracyclines - Omadacycline +1
    • AB-DB Tetracyclines - Oxytetracycline 0
    • AB-DB Tetracyclines - Tetracycline 0
    • AB-DB Tetracyclines - Tigecycline +1
    • AB-DB Tetronasin 0
    • AB-DB Tiamulin +1
    • AB-DB Tildipirosin +3
    • AB-DB Tilmicosin +2
    • AB-DB Tiocarlide 0
    • AB-DB Troleandomycin +1
    • AB-DB Tulathromycin +3
    • AB-DB Tylosin +1
    • AB-DB Tylvalosin +1
    • AB-DB Vaborbactam -1
    • AB-DB Valnemulin +1
    • AB-DB Vancomycin +1
    • AB-DB Virginiamycin 0
    • AB-DB Zabofloxacin 0
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