| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/GastreichLBC06 |
| P356 | DOI | 10.1007/S10822-006-9091-X |
| P698 | PubMed publication ID | 17265098 |
| P2093 | author name string | Hans Briem | |
| Marcus Gastreich | |||
| Holger Claussen | |||
| Markus Lilienthal | |||
| P2860 | cites work | Structural mechanism for STI-571 inhibition of abelson tyrosine kinase | Q27627097 |
| Navigating chemical space for biology and medicine | Q28298611 | ||
| The Cambridge Structural Database: a quarter of a million crystal structures and rising | Q29039683 | ||
| Synergy between combinatorial chemistry and de novo design. | Q30327656 | ||
| High-throughput docking for lead generation | Q30663788 | ||
| Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein | Q30737221 | ||
| Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking | Q30822076 | ||
| Detailed analysis of scoring functions for virtual screening | Q30985789 | ||
| Retrieval of crystallographically-derived molecular geometry information. | Q31130637 | ||
| The computer program LUDI: a new method for the de novo design of enzyme inhibitors | Q33214112 | ||
| A very large diversity space of synthetically accessible compounds for use with drug design programs | Q33220760 | ||
| PT523 and other aminopterin analogs with a hemiphthaloyl-L-ornithine side chain: exceptionally tight-binding inhibitors of dihydrofolate reductase which are transported by the reduced folate carrier but cannot form polyglutamates | Q33547629 | ||
| Docking and scoring in virtual screening for drug discovery: methods and applications | Q34364227 | ||
| Lead discovery using molecular docking | Q34754631 | ||
| Second-site NMR screening and linker design | Q35061195 | ||
| Deaza Analogs of Folic Acid as Antitumor Agents | Q35552271 | ||
| Guided docking approaches to structure-based design and screening | Q35699232 | ||
| Synthesis and potent antifolate activity and cytotoxicity of B-ring deaza analogues of the nonpolyglutamatable dihydrofolate reductase inhibitor Nalpha-(4-amino-4-deoxypteroyl)-Ndelta-hemiphthaloyl- L-ornithine (PT523). | Q40987542 | ||
| Similarity searching in large combinatorial chemistry spaces | Q43701172 | ||
| A genetic algorithm for structure-based de novo design | Q43936134 | ||
| Synthesis and in vitro antitumor activity of new deaza analogues of the nonpolyglutamatable antifolate N(alpha)-(4-amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L-ornithine (PT523). | Q43946329 | ||
| Flexible docking under pharmacophore type constraints | Q44109232 | ||
| Further studies on the interaction of nonpolyglutamatable aminopterin analogs with dihydrofolate reductase and the reduced folate carrier as determinants of in vitro antitumor activity | Q44430756 | ||
| Comparative evaluation of 11 scoring functions for molecular docking | Q44457437 | ||
| Identification of non-phosphate-containing small molecular weight inhibitors of the tyrosine kinase p56 Lck SH2 domain via in silico screening against the pY + 3 binding site. | Q44950105 | ||
| Protein surface-assisted enhancement in the binding affinity of an inhibitor for recombinant human carbonic anhydrase-II. | Q45038059 | ||
| Consideration of molecular weight during compound selection in virtual target-based database screening | Q47173464 | ||
| Virtual screening for inhibitors of human aldose reductase. | Q47596508 | ||
| Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening | Q47845741 | ||
| An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes. | Q51635063 | ||
| Docking of hydrophobic ligands with interaction-based matching algorithms. | Q51646570 | ||
| Feature trees: a new molecular similarity measure based on tree matching. | Q51647018 | ||
| Knowledge-based scoring function to predict protein-ligand interactions. | Q52083236 | ||
| Multiple automatic base selection: protein-ligand docking based on incremental construction without manual intervention. | Q52260133 | ||
| A fast flexible docking method using an incremental construction algorithm. | Q52298930 | ||
| The effect of side-chain, para-aminobenzoyl region, and B-ring modifications on dihydrofolate reductase binding, influx via the reduced folate carrier, and cytotoxicity of the potent nonpolyglutamatable antifolate N(alpha)-(4-amino-4-deoxypteroyl)-N | Q54057310 | ||
| Efficient utilization of the reduced folate carrier in CCRF-CEM human leukemic lymphoblasts by the potent antifolate N(alpha)-(4-amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L- ornithine (PT523) and its B-ring analogues | Q73783986 | ||
| Scoring functions: a view from the bench | Q74633107 | ||
| Chemical space and biology | Q81153866 | ||
| Design of small-sized libraries by combinatorial assembly of linkers and functional groups to a given scaffold: application to the structure-based optimization of a phosphodiesterase 4 inhibitor | Q81785248 | ||
| The FlexX database docking environment--rational extraction of receptor based pharmacophores | Q82528621 | ||
| P433 | issue | 12 | |
| P921 | main subject | combinatorics | Q76592 |
| P304 | page(s) | 717-734 | |
| P577 | publication date | 2006-12-01 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Ultrafast de novo docking combining pharmacophores and combinatorics | |
| P478 | volume | 20 |
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