filter¶
Module filter¶
This modules contains the class Filter, which is used to filter molecules using molecular descriptors.
- class npfc.filter.Filter(descriptors={'elements': <function <lambda>>, 'molecular_formula': <function <lambda>>, 'molecular_weight': <function <lambda>>, 'num_atoms_nitrogen': <function <lambda>>, 'num_atoms_oxygen': <function <lambda>>, 'num_hba': <function <lambda>>, 'num_hbd': <function <lambda>>, 'num_heavy_atoms': <function <lambda>>, 'num_rings': <function <lambda>>, 'num_rings_arom': <function <lambda>>, 'num_rotatable_bonds': <function <lambda>>, 'ring_size_max': <function <lambda>>, 'ring_size_min': <function <lambda>>, 'slogp': <function <lambda>>, 'tpsa': <function <lambda>>})[source]¶
A class for filtering molecules based on molecular descriptors.
Create a Filter object.
- compute_descriptors(mol, descriptors=None)[source]¶
Compute descriptors. A subset of descriptors can be computed if a list of descriptor names is provided. To get an idea of what descriptors can be computed, the method get_possible_descriptors can be used.
- npfc.filter.count_violations_fragment_like(molecular_weight, slogp, num_hba, num_hbd)[source]¶
Congreve, M., Carr, R., Murray, C., Jhoti, H., 2003. A “Rule of Three” for fragment-based lead discovery? Drug Discovery Today 8, 876–877. doi:10.1016/S1359-6446(03)02831-9
- npfc.filter.count_violations_fragment_like_ext(num_fragment_like_violations, tpsa, num_rotatable_bonds)[source]¶
Congreve, M., Carr, R., Murray, C., Jhoti, H., 2003. A “Rule of Three” for fragment-based lead discovery? Drug Discovery Today 8, 876–877. doi:10.1016/S1359-6446(03)02831-9
- npfc.filter.count_violations_lead_like(molecular_weight, slogp, num_rotatable_bonds)[source]¶
http://zinc.docking.org/browse/subsets/ Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):3743-3748.
- npfc.filter.count_violations_lipinski(molecular_weight, slogp, num_hbd, num_hba)[source]¶
Lipinski, J Pharmacol Toxicol Methods. 2000 Jul-Aug;44(1):235-49.
- npfc.filter.count_violations_ppi_like(molecular_weight, slogp, num_hba, num_rings)[source]¶
Hamon, V., Bourgeas, R., Ducrot, P., Theret, I., Xuereb, L., Basse, M.J., Brunel, J.M., Combes, S., Morelli, X., Roche, P., 2013. 2P2IHUNTER: a tool for filtering orthosteric protein–protein interaction modulators via a dedicated support vector machine. Journal of The Royal Society Interface 11. doi:10.1098/rsif.2013.0860