| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/bioinformatics/RoyS15 |
| P356 | DOI | 10.1093/BIOINFORMATICS/BTU692 |
| P8608 | Fatcat ID | release_sqvlv44bybcxpmkoyaim75g3ae |
| P932 | PMC publication ID | 4325547 |
| P698 | PubMed publication ID | 25336501 |
| P50 | author | Jeffrey Skolnick | Q17516035 |
| P2093 | author name string | Ambrish Roy | |
| P2860 | cites work | A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction | Q28237717 |
| Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches | Q28290933 | ||
| Benchmarking sets for molecular docking | Q29619637 | ||
| Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database | Q30494222 | ||
| MED-SuMoLig: a new ligand-based screening tool for efficient scaffold hopping | Q33283556 | ||
| Selection of molecules based on shape and electrostatic similarity: proof of concept of "electroforms". | Q33297896 | ||
| Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit | Q33323081 | ||
| FieldScreen: virtual screening using molecular fields. Application to the DUD data set. | Q33383343 | ||
| ShaEP: molecular overlay based on shape and electrostatic potential | Q33444112 | ||
| Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity | Q33492553 | ||
| When is chemical similarity significant? The statistical distribution of chemical similarity scores and its extreme values | Q34038641 | ||
| Ligand-based virtual screening approach using a new scoring function | Q34225364 | ||
| Pharao: pharmacophore alignment and optimization | Q51878897 | ||
| How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information | Q53348684 | ||
| A Gaussian Description of Molecular Shape | Q56474101 | ||
| Analysis and display of the size dependence of chemical similarity coefficients | Q73437528 | ||
| Scaffold-hopping potential of ligand-based similarity concepts | Q80067126 | ||
| P433 | issue | 4 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | open-source software | Q1130645 |
| virtual screening | Q4112105 | ||
| P1104 | number of pages | 6 | |
| P304 | page(s) | 539-544 | |
| P577 | publication date | 2014-10-21 | |
| P1433 | published in | Bioinformatics | Q4914910 |
| P1476 | title | LIGSIFT: an open-source tool for ligand structural alignment and virtual screening | |
| P478 | volume | 31 |
| Q57307431 | Chemical space of Escherichia coli dihydrofolate reductase inhibitors: New approaches for discovering novel drugs for old bugs |
| Q37217664 | Combined Approach of Patch-Surfer and PL-PatchSurfer for Protein-Ligand Binding Prediction in CSAR 2013 and 2014. |
| Q55381330 | DPubChem: a web tool for QSAR modeling and high-throughput virtual screening. |
| Q97567676 | Evolutionary chemical binding similarity approach integrated with 3D-QSAR method for effective virtual screening |
| Q89675855 | InterLig: Improved ligand-based virtual screening using topologically-independent structural alignments |
| Q52692628 | LS-align: an atom-level, flexible ligand structural alignment algorithm for high-throughput virtual screening |
| Q30669298 | Ligand binding studies, preliminary structure-activity relationship and detailed mechanistic characterization of 1-phenyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine derivatives as inhibitors of Escherichia coli dihydrofolate reductase |
| Q38896131 | Ligand-based virtual screening under partial shape constraints |
| Q90029681 | Machine learning-based chemical binding similarity using evolutionary relationships of target genes |
| Q93023479 | Monte Carlo on the manifold and MD refinement for binding pose prediction of protein-ligand complexes: 2017 D3R Grand Challenge |
| Q28833683 | Ontology-based collection, representation and analysis of drug-associated neuropathy adverse events |
| Q30377334 | PoLi: A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity. |
| Q50873769 | Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma |
| Q39449589 | mRAISE: an alternative algorithmic approach to ligand-based virtual screening |
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