Exploring non-toxic co-evolutionary docking

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

These *.dwar DW tables contain 100 DW top-leads selected as NTN children corresponding to nine target / parent pairs. They are provided with threshold slider-filters to their DW and ADV docking-scores, Molecular weights and clogP properties. By moving the slider-filters located at the right of the DW Table, the best fitting children to particular threshold combinations could be selected and further studied. Each *.dwar file can be opened by downloading DW free access at https://openmolecules.org/datawarrior/download.htm. The *.dwar files can be also saved as special *.sdf (vs3) files, maintaining their 3D protein cavity docked to children conformers so that they can be opened in PyMol using its split-states command (more details at the DW forum from February 3th, 2023, https://openmolecules.org/forum/index.php?t=msg&th=632&start=0&).

- NoToxiNasty.dwam. A DW macro *.dwam file developed to save, label and eliminate any children molecules co-evolutionary generated by the DW-BEL containing Toxicity (Mutagenesis, Tumorigenicity, Reproductive Interference, Irritant) and/or Nasty Functions (see Nasty_functions.dwar). This macro labels and retains the children having no detectable risks. The macro uses *.sdf or *.dwar files as inputs, user-renamed the input *.dwar file and renamed and saved the corresponding NTN *.dwar and toxic-labelled *.sdf files (they require filtering outside DW). More than ~ 3000 traded drugs were employed as low toxicity example data (https://github.com/thsa/datawarrior/blob/master/src/html/ properties/properties.html. Additional information on DW Toxicity can be found at the Registry of Toxic Effects of Chemical Substances (RTECS data base) (https://www.cdc.gov/niosh/docs/97-119/default.html).

- Nasty_functions.dwar. List of previously defined DW Nasty functions of small chemical fragments having known physiological interference problems, kindly supplied by Dr.T.Sander of DW (https://openmolecules.org/forum/ index.php?t=msg&th=662&start=0&).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).

The DW-BEL best and 9 additional top-lead children complexes with their corresponding protein targets can be visualized in PyMol vs2.5.3. by opening their corresponding *.pse files (best top-lead children compared to initial ligands represented in their target proteins in Figure S3).