Drugs

Ethambutol - ETB

Ethambutol (EMB, E) is a medication primarily used to treat tuberculosis. It is usually given in combination with other tuberculosis medications, such as isoniazid, rifampicin and pyrazinamide.

Isoniazid - NIZ

Isoniazid, also known as isonicotinylhydrazide (INH), is an antibiotic used for the treatment of tuberculosis.

Rifampicin - RFP

Rifampicin, also known as rifampin, is an antibiotic used to treat several types of bacterial infections. This includes tuberculosis, leprosy, and Legionnaire’s disease.

Pyrazinamide - PZA

Pyrazinamide is a medication used to treat tuberculosis.[2] For active tuberculosis it is often used together with rifampin, isoniazid, and either streptomycin or ethambutol.

Dimethyloxalylglycine - DMOG

Dimethyloxalylglycine is a cancer treatment drug, proposed to inhibit O₂ consumption in cancer cell lines HCT116 and PC12, well before activation of HIF pathways.

U6CL98Glp4

Verteporfin

Methods

All drug molecules are optimized using ORCA with B3LYP basis set. Both experimental and ideal configurations for drugs have been initially considered when available. Eventually, the minimum energy configuration was selected for all drug molecules. Here the sources for initial structure and selected configuration have been provided:

Conformers

To test various configurations of drug molecules, different conformers are generated and drug uptake is calculated for each conformer. Conformer generation and drug uptake calculation tutorial.