tag:blogger.com,1999:blog-119016312024-03-14T09:38:47.683+00:00Find-a-Drug, a not for profit Distributed Computing project using Virtual Screening to help find cures for diseases including Cancer, HIV, Malaria, Respiratory and CJD and any other areas they can think of. This is a blog to help pass on FaD (Find-a-Drug) related news and information.FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.comBlogger187125tag:blogger.com,1999:blog-11901631.post-1145030094230955712006-04-14T16:43:00.000+01:002006-04-14T16:54:54.560+01:00

Well if anyone happens to read this, there is a news release on treweren's sitehttp://www.treweren.com/news1a.html----April 2006Move those side-chainsMost developers of Virtual Screening software have succumbed to the temptation to ignore protein side-chain flexibility. Inevitably this means that hits are missed unless the contributions from VdW repulsions are reduced or hydrogens ignored.

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com1tag:blogger.com,1999:blog-11901631.post-1135769962770866312005-12-28T11:26:00.000+00:002005-12-28T11:39:23.166+00:00

Well due to popular demand the automatic uninstallation was left a little longer to finish off the last query. Since that has finished, Uninstall will be automatically started the next time the client connects to Find-a-Drug as of the time of writingLook out in the new year for a release of new certificates found to exhibit anti-??? activity.

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com1tag:blogger.com,1999:blog-11901631.post-1134747627154737452005-12-16T15:32:00.000+00:002005-12-16T15:40:27.586+00:00

The auto-uninstalling of Find-a-Drug clients will be delayed due to a Sousaphone and a SupermarketSo the widspread uninstallation of the clients will be delayed until Monday 19th 2005(UK)

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com1tag:blogger.com,1999:blog-11901631.post-1134483668116612552005-12-13T14:17:00.000+00:002005-12-13T14:21:08.380+00:00

Proteome1PMQ-Q1c-Jun N-terminal kinases (JNKs)c-Jun N-terminal kinases (JNKs) is a mitogen-activated protein kinase (MAPK) and JNK-3 is primarily found in certain nerve cells where is it plays a role in cell death. It has been identified as an attracive therapeutic target in Neurological disorders - especially Alzheimer's disease and Parkinson's disease. It has also been suggested that inhibitors

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1134145033022741352005-12-09T16:14:00.000+00:002005-12-09T16:17:16.380+00:00

Proteome1I3Z-Q1EWS/FLT1 Activated Transcript 2 ( EAT-2 )The immune system produces Natural Killer (NK) cells in response to most virus infections and cancer tumours. EWS/FLT1 Activated Transcript 2 (EAT-2) suppresses the killer function and it has been suggested that a small molecule which inhibited EAT-2 might have therapeutic potential. The job times for test queries varied often taking longer

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1134484637473908132005-12-09T14:22:00.000+00:002005-12-13T14:41:25.430+00:00

Cancer1I4O-Q1X-linked Inhibitor of Apoptosis Protein (XIAP)Inhibitor of Apoptosis proteins are often present in exceptionally high quantities in cancer tissues. It is believed that molecules which bind to X-linked Inhibitor of Apoptosis Protein (XIAP) induce cell death by freeing caspases. The job times for test queries varied with most giving typical numbers of hits.K Thorsten et al J Med Chem (

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1133692618812618582005-12-04T10:33:00.000+00:002005-12-04T10:37:02.703+00:00

Cancer1M2G-Q1Silent information regulator 2 ( Sir2 )Silent information regulator 2 (Sir2) can deactivate p53 (a tumour suppressor protein) which is undesirable in tumours. Sir2 inhibitors have potential as novel anti-cancer drugs. The times for test jobs were longer than average giving more hits. J Posakony et al J Med Chem (2004) 47.10 p 2635-44

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1133476562281669432005-12-01T22:32:00.000+00:002005-12-01T22:36:02.416+00:00

The beta testing of the Auto-uninstalation procedure has started todayIt is anticipated that the software will automatically uninstall when the project closes on 16 December. In practice, this means that when a PC attempts to download jobs after the 16 December a new version of loader will be downloaded which will run automatically an uninstall the software. To test this 1. Take a backup of the

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com1tag:blogger.com,1999:blog-11901631.post-1133476300091168062005-12-01T22:27:00.000+00:002005-12-01T22:31:40.196+00:00

Proteome2SHP-Q2Tyrosine phosphatase SHP-2The molecular signalling associated with Diabetes and Obesity is complicated and not fully understand. Tyrosine phosphatase SHP-2 plays a role in this and it has been suggested that it may be an appropriate drug target. Most test jobs took longer than average jobs and gave more hits.P Hof et al, Cell (1998) 92 p 441-450

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1133476043231535702005-12-01T22:25:00.000+00:002005-12-01T22:27:23.543+00:00

Cancer1JD4-Q1Transcription Factor 4 ( TCF4 )Transcription Factor 4 (TCF4) is a known to interact with beta-catenin in several different ways. It is a recognised anti-cancer target although side-effects and selectivity are likely to be problematic. The job times for test queries where typical often giving more hits.J W Wu et al Mol Cell (2001) 8 p95-104

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com1tag:blogger.com,1999:blog-11901631.post-1133210364311121732005-11-28T20:36:00.000+00:002005-11-28T20:39:24.440+00:00

Respiratory Diseases1RRI-Q17,8-Dihydroneopterin Aldolase7,8-Dihydroneopterin Aldolase ( DHNA ) has no human equivalent but is an essential enzyme in bacteria including Mycobacterium Tuberculosis, playing a critical role in folate synthesis. This is a novel antibacterial target which is interesting because bacteria in contrast to humans (and other mammals) cannot absorb folate from their

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1133210180859998882005-11-28T20:33:00.000+00:002005-11-28T20:36:21.206+00:00

Cancer1BQO-Q1StromelysinStromelysin belongs to the class of Matrix MetallogProteinases (MMPs). It is a recognised anti-cancer target which is associated with tumour blood supply although finding clinically effective molecules has proven difficult. This query is based on a different protein crystal structure to 1b8y-q1 and 1biw-q1. The times for test jobs were variable often giving more hits than

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1133005840411393622005-11-26T11:47:00.000+00:002005-11-26T11:50:40.686+00:00

Proteome1FXF-Q1Phospholipase A2 (PLA2)Phospholipase A2 (PLA2) cleaves ester bond in glycerophospholipids releasing free fatty acids and lysophospholipids. Excessive levels of human nonpancreatic PLA2 has been associated with a number of disease states including arthritis, septic shock and atherosclerosis. Inhibition of PLA2 may have therapeutic potential in the treatment of arthritis. This query

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1132830332593811272005-11-24T11:00:00.000+00:002005-11-24T11:05:32.633+00:00

HIV1BDQ-Q1HIV ProteaseHIV protease is a recognised drug target. However, mutations of this protein render many of the inhibitors ineffective against mutant strains. We expect this query to give above normal numbers of hits and below average job times on a typical PC.A B Smith III, J Med Chem (2003) 46.10 p1831-44

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1132678181039147232005-11-22T16:44:00.000+00:002005-11-22T16:56:27.730+00:00

Useful Chemistry is using some of our result information for HIV & Malaria.That's about all I know so go visit and have a readUseful Chemisty Website

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1132660759484499872005-11-22T11:57:00.000+00:002005-11-22T11:59:19.486+00:00

Cancer1O4P-Q1C-SRC Tyrosine KinaseTyrosine kinases occur widely in human tissues. Achieving selectivity is important to avoid side-effects especially if a drug is to be taken for a long period of time. C-SRC tyrosine kinase is a recognised anti-cancer drug target. This query is based on a different crystal structure to 1lcj-q1. The job times for test queries varied sometimes taking longer average

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1132660608020723092005-11-22T11:52:00.000+00:002005-11-22T11:56:48.040+00:00

Methodology1E7U-Q4Phosphatidylinositol 3 KinasePhosphatidylinositol 3 Kinase (PI3K) regulation of the Akt/PKB pathway is essential for cell survival. Inhibition of PI3K leads to apoptosis (cell death) as a consequence Akt/PKB not phosphorylating proteins including Bad, transcription factors, caspase-9 amd ASK-1. There is reason for thinking that cancer cells would be selectively killed by a PI3K

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1132170611705582682005-11-16T19:48:00.000+00:002005-11-16T19:50:11.726+00:00

Cancer1EAX-Q1MatriptaseMatriptase belongs to the serine protease family of proteins. It has recently been identified as a cancer target. This query is based on a different crystal structure to 1eaw-q1. The job times and number of hits for test queries varied.R Friedrich and W Bode J Biol Chem (2001) 277 p2160

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1131995015493772862005-11-14T18:54:00.000+00:002005-11-14T19:03:35.493+00:00

Proteome1KZM-Q1Gyrase BGyrase is a recognised antibacterial target. However, existing inhibitors have not had therpeutic potential because of serious side-effects and mutant resistance. It may be possible to find alternative inhibitors which do not have these limitations. This query is based on a different crystal structure to 1a6j-q1. Job times for this query varied with some jobs taking less

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1131788496687568972005-11-12T09:40:00.000+00:002005-11-13T13:39:27.520+00:00

Cancer1EAW-Q1MatriptaseMatriptase belongs to the serine protease family of proteins. It has recently been identified as a cancer target. The job times for test queries took longer than average giving more hits. R Friedrich and W Bode J Biol Chem (2001) 277 p2160Snipet from the linkhttp://www.nih.gov/news/pr/aug2005/nidcr-15.htmScientists Find Cell Surface Enzyme Matriptase Causes Cancer

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1131788407153582342005-11-12T09:36:00.000+00:002005-11-12T09:40:07.183+00:00

Plasmepsin IV, 1LS5-Q2 a Malaria target has been exteneded, initialy starting with jobs in the range 1550 to 19154.Plasmodium falciparum (the parasite which causes Malaria) invades erythrocyte cells and consumes the host hemoglobin. Plasmepsin plays a key role digesting the protein and has been recognised as a novel target for anti-malaria drugs. Inhibition of hemoglobin degradation lead to toxic

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com3tag:blogger.com,1999:blog-11901631.post-1131659855329595832005-11-10T21:52:00.000+00:002005-11-10T21:57:35.356+00:00

Think just mentioned he has a potential collaborator who would like to look at the results from jobs 15500 to 19154.So if you could, switch over to Malaria (1p45-q1 I beleive) for a bit, they should soon be restricted to this subset as well.

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com4tag:blogger.com,1999:blog-11901631.post-1131488634553205932005-11-08T22:20:00.000+00:002005-11-08T22:23:54.566+00:00

Methodology1FGI-Q2?nameFibroblast growth factor receptor-1 ( FGFr-1 ) is understood to play a role in signalling blood vessel development in which there has been renewed interest recently. It is recognised that VEFGr plays a key role in blood vessel development and it is suggested that inhibition of FGFr-1 may be an alternative to inhibiting VEGFr with fewer side-effects. This query is part of a

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1131115825214749672005-11-04T14:48:00.000+00:002005-11-04T14:50:25.246+00:00

1P45-Q1 a Malaria target has been extended into a larger set of moleculesEnoyl Reductase (ENR)In Plasmodium falciparum (the parasite which causes Malaria), Enoyl Reductase (ENR) plays a critical role creating long chain molecules known as fatty acids which are used in the synthesis of cell wall mycolic acids. Effective inhibition of this enzyme has been demonstrated to have therapeutic potential

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com0tag:blogger.com,1999:blog-11901631.post-1131018549575251022005-11-03T11:44:00.000+00:002005-11-03T11:49:09.593+00:00

End of Find-a-DrugWhen will Find-a-Drug end?The entire project ends on 16 December 2005.We are obviously very grateful for the contributions of members and will continue to work with our collaborators.Will the software be automatically uninstalled?We have tested an automatical uninstall procedure which we plan to make available.Why is Find-a-Drug ending?We have processed more than the 250 queries

FluffyChickenhttp://www.blogger.com/profile/14366072354247420781noreply@blogger.com2