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The library was prepared on the base of Otava and Life Chemicals Stock Collections (about 500,000 compounds total) using receptor-based virtual screening. Design of the focused libraries consists in Lipinsky/Veber rules filtering and flexible docking in a protein target of certain enzyme family. Further computational analysis for the presence of critical receptor-ligand hydrogen bond(s) and docking score refinement makes our focused libraries good starting point for drug discovery purposes

Drug companies like to say that their most expensive products are fully worth their breathtaking prices. Now one company is putting its money where its mouth is — by offering a money-back guarantee.
Johnson & Johnson has proposed that Britain’s national health service pay for the cancer drug Velcade, but only for people who benefit from the medicine, which can cost $48,000 a patient. The company would refund any money spent on patients whose tumors do not shrink sufficiently after a trial treatment.
The groundbreaking proposal, along with less radical pricing experiments in this country and overseas, may signal the pharmaceutical industry’s willingness to edge toward a new pay-for-performance paradigm — in which a drug’s price would be based on how well it worked, and might be adjusted up or down as new evidence came in.
“I think payers will say, ‘If the product works and it creates value, we will reward you for it,’ ” said Anthony Farino, a pharmaceutical industry consultant at PricewaterhouseCoopers. “ ‘If not, we won’t reward you.’ ”
It is far too soon to tell whether such a pricing paradigm can actually work, in particular because it can be difficult in many cases to measure how well a drug is working. And the approach would probably be most feasible in countries, like Britain, where the government is the primary payer.
But even here in the United States, Medicare and private insurers are already experimenting with new ways to create cost-justified payment systems for medical treatments.
The potential benefits might go beyond simply saving money. Pay-for-performance pricing could make it easier for patients and their doctors to try expensive treatments without busting the bank or forcing insurers to make all-or-nothing decisions about reimbursement.
That was the rationale behind another experiment that is already under way in Britain. Four makers of multiple sclerosis drugs have agreed eventually to lower the prices of their drugs — which can currently cost as much as $18,000 a year — if the medicines do not fully meet expectations.
GlaxoSmithKline also says it has made similar agreements with two European governments, although it declined to identify either the countries or the drugs involved.
Such “risk sharing” deals, as they are being called, would be harder to arrange in this country. “There’s no way we could ask for it and have any leverage,” said Dr. Lee N. Newcomer, senior vice president for oncology at the large American insurance company UnitedHealthcare. He said that state regulations and marketplace pressures make it virtually impossible for an insurer to refuse to pay for a drug that has been approved by the Food and Drug Administration, regardless of its price.
Yet UnitedHealthcare is trying a risk-sharing experiment with Genomic Health, a company that sells a $3,460 genetic test meant to help determine whether a woman with early-stage breast cancer would benefit from chemotherapy.
The insurer has agreed to pay for the test for 18 months while it and Genomic Health monitor the results. If too many women are still receiving chemotherapy even if the test suggests they do not need it, Dr. Newcomer said, UnitedHealthcare will seek to negotiate a lower price on the ground that the test is not having the intended impact on actual medical practice.
“The point is to try to make the manufacturer responsible for how their product is used in the medical marketplace,” he said.
Genomic Health said it could not comment on individual contracts but acknowledged it was working with various payers on performance-based contracts.
The pharmacy benefit management arm of Cigna, another big American insurer, has a more audacious idea. It is trying to persuade the makers of cholesterol-lowering pills to agree to pay the medical expenses of patients who suffer heart attacks even though they have been steadfastly taking their medicine.
“It’s their opportunity to show they stand behind their medication and are confident of the results,” said Thom Stambaugh, the chief clinical officer for Cigna Pharmacy Management. He said that the drug companies seemed interested in at least considering the proposition.
Pfizer, which makes the best-selling cholesterol pill Lipitor, said it did not comment on confidential discussions with individual managed care organizations, though it was always receiving proposals.
Medicare, meanwhile, has agreed to pay for certain expensive products or procedures — like some implantable heart defibrillators and the use of PET scans to detect dementia — only if the patients participate in studies to assess the long-term benefits.
Medicare could eventually use such data to decide whether to pay for the product or procedure. However, it does not have the authority to negotiate prices, said Dr. Sean Tunis, a former chief medical officer of Medicare and a major architect of the evidence-gathering policy.
Some companies that sell expensive drugs — including Genentech, which makes cancer treatments, and Genzyme, which makes drugs for rare diseases — said they were not involved in or considering any risk-sharing plans. They said they already helped make their drugs available to patients who cannot afford them. Genentech also said it was working on tests to better determine which patients should get a drug in the first place.
But drug companies might need to be more flexible in countries like Britain, where drugs are paid for only if they are deemed cost-effective — as measured by how much the health system must pay to achieve certain gains in the length and quality of patients’ lives.
“If we didn’t enter into the risk-sharing scheme, we wouldn’t really have a market here in the U.K,” said Pete Smith, a manager in Britain for Biogen Idec. The company makes Avonex, a multiple sclerosis drug that costs the equivalent of about $18,000 a year in Britain and is covered under the risk-sharing arrangement.

Taking in enough fluids these days — especially when you exercise? Of course you are. You probably carry a bottle of water with you whenever you plan on elevating your heart rate. You can’t pass a water fountain without taking a sip or two.
Well, you may be taking in too much.
Earlier this year, the American College of Sports Medicine released its revised guidelines on exercise and fluid replacement.
You have to be a scientist to figure them out.
The bottom line, though, is that fluid needs vary from person to person — often dramatically. Sure, you can weigh yourself before and after exercise and adjust your fluid intake during exercise — next time — so your weight remains the same.
That’s not appropriate for some people. I’ve consumed close to two litres of fluids on some long runs and still dropped more than four kilos of body weight. The guidelines say I’m mildly dehydrated because I’ve dropped more than two per cent of my body weight. My endorphin-pumped brain tells me to reach for a cold beer because I’ve just finished a great workout.
Last weekend, a study conducted by a British scientist and released just in time for the London marathon, run on an unseasonably warm day, suggested that drinking lots of water won’t keep you cool or improve your performance.
The study followed a group of male runners in the Singapore Army Half Marathon. The night before the race, they swallowed “telemetric temperature sensors” which allowed researchers to record their internal body temperatures.
What they found was that there was no connection between the amount of fluid each runner consumed, his body temperature and overall performance in the race. The guy who replaced the most fluid lost through sweat — the least dehydrated runner — recorded the highest internal body temperature.
Gets you thinking — how much fluid do we really need?
The old adage of drinking eight glasses of water a day seems to be an urban legend. A study several years ago found there was no scientific evidence for our need to drink eight glasses of water a day. The study suggested that most of us get most the fluid we need from the food we eat. It also concluded that fluids like coffee and beer provide us with some of our water needs — their diuretic properties are exaggerated.
That got me thinking — maybe it wouldn’t have hurt to take up that spectator’s offer of a beer at mile 25 in Boston last week.

Advances in radiology have radically transformed medical practice, with CT scans and nuclear medicine exams providing physicians with the ability to quickly pinpoint internal bleeding, diagnose kidney stones or confirm appendicitis, assess thyroid function and identify and open blockages in the blood vessels to the heart.
The downside is that Americans are being exposed to record amounts of ionizing radiation, the most energetic and potentially hazardous form of radiation.
According to a new study, the per-capita dose of ionizing radiation from clinical imaging exams in the United States increased almost 600 percent from 1980 to 2006. In the past, natural background radiation was the leading source of human exposure; that has been displaced by diagnostic imaging procedures, the authors said.
“This is an absolutely sentinel event, a wake-up call,” said Dr. Fred A. Mettler Jr., principal investigator for the study, by the National Council on Radiation Protection. “Medical exposure now dwarfs that of all other sources.”
The study, financed by the federal government, is to be published by early next year. It found a particularly sharp rise in the number of CT scans — to 62 million in 2006, from 3 million in 1980. Though CTs make up only 12 percent of all medical radiation procedures, they deliver almost half of the estimated collective dose of radiation exposure in the United States. A CT scan exposes patients to far more radiation than a standard X-ray, and multislice CT scanners deliver higher doses of radiation than single-slice scanners.
Nuclear medicine exams increased to 18.1 million in 2006, from 6.4 million in 1980. They represent almost a quarter of the estimated collective radiation dose, with cardiac studies making up most of the dose.
X-rays have been classified as carcinogens by the World Health Organization, the Centers for Disease Control and Prevention and the National Institute of Environmental Health Sciences, because studies have shown that exposure causes leukemia and cancers of the thyroid, breast and lung.
Yet with the exception of mammography, scans remain largely unregulated.Radiation doses for the same procedure can vary drastically, as different machines in the hands of different practitioners deliver doses that vary by as much as a factor of 10, experts say.
Radiologists say they do not want to scare people away from having scans and exams when necessary, but they want patients — as well as physicians — to carefully evaluate the benefits and risks of each scan or exam, make sure the procedure is appropriate and keep track of cumulative exposure levels. Full-body CT scans should be avoided unless there is a good medical reason.
“We’re not saying you shouldn’t have X-rays or CT scans — they’re wonderful, they’ve totally revolutionized the practice of medicine,” said Dr. E. Stephen Amis Jr., a former president of the American College of Radiology who is chairman of radiology at Albert Einstein College of Medicine and Montefiore Medical Center in New York. “But if you go into the emergency room with recurrent pain and get a CT scan every time you show up, that’s not good. Use a little common sense.”
Studies of atomic bomb survivors in Japan found a statistically significant increase in cancer at high levels of exposure — 50 millisieverts, or mSv, about 16 times the current annual average for Americans from medical exams. But that figure is controversial; it is not clear that lower levels of radiation exposure are safe. Nor would it be unusual for a patient to exceed this level, according to a recent paper from the American College of Radiology.
“It is worth noting that many CT scans and nuclear medicine studies have effective dose estimates in the range of 10 to 25 mSv for a single study, and some patients have multiple studies; thus it would not be uncommon for a patient’s estimated exposure to exceed 50 mSv,” the paper said, adding that “the International Commission on Radiological Protections has reported that CT doses can indeed approach or exceed levels that have been shown to result in an increase in cancer.”There are several steps patients can take to protect themselves, and they should not be shy about asking questions, doctors and other experts say.
“They can always inquire of the referring physician, ‘Is this test necessary?’ ” said Richard Morin, chairman of the radiology college’s quality and safety committee, adding that “exams are often done for reasons that are not quite appropriate.”
Doctors should be familiar with the radiology college index of appropriateness criteria, which rates the imaging procedures for some 200 medical conditions. Dr. Morin suggests asking the doctor ordering the test about its rating for a given condition.
Scores range from 1 to 9, he said, and “if the number turns out to be 1 or 2, you should look for some other exam.”
When undergoing a scan or exam, patients should try to use a facility accredited by the American College of Radiology. The accreditation, which is voluntary, means the machines are surveyed and calibrated to use the correct level of radiation and the technologists are certified. It also means the images are likely to be of higher quality, reducing the likelihood of having to repeat a procedure and suffer additional exposure.
Research studies closely regulate and monitor radiation doses, so participating in a research study may provide some protection, Dr. Morin said. Hospitalized patients are also often scanned routinely once a day when they are very ill, he said, and “it’s not unreasonable for someone to ask, ‘Do I really need this exam every day?’ ” Patients may also want to ask the radiologists or technicians whether the machines are routinely inspected by a medical physicist.
Women should tell the doctor or technician if they might be pregnant; generally, women, children and young people should try to avoid scans.
If patients are given a CD of their scan, along with the interpretation, they should hold onto it, to avoid having to repeat a procedure. People who are undergoing multiple studies may want to keep a record tracking all the radiological procedures they have had, and inform their physicians of their history, said Dr. Amis, of Albert Einstein.
“Patients should have a questioning demeanor when going in for any kind of health care,” he said. “Unfortunately, the majority do not.”

Heart disease is a number of abnormal conditions affecting the heart and the blood vessels in the heart. Types of heart disease include:
Coronary artery disease (CAD) is the most common type and is the leading cause of heart attacks. When you have CAD, your arteries become hard and narrow. Blood has a hard time getting to the heart, so the heart does not get all the blood it needs. CAD can lead to:
Angina. Angina is chest pain or discomfort that happens when the heart does not get enough blood. It may feel like a pressing or squeezing pain, often in the chest, but sometimes the pain is in the shoulders, arms, neck, jaw, or back. It can also feel like indigestion (upset stomach). Angina is not a heart attack, but having angina means you are more likely to have a heart attack.
Heart attack. A heart attack occurs when an artery is severely or completely blocked, and the heart does not get the blood it needs for more than 20 minutes.
Heart failure occurs when the heart is not able to pump blood through the body as well as it should. This means that other organs, which normally get blood from the heart, do not get enough blood. It does NOT mean that the heart stops. 
Extreme tiredness:
Heart arrhythmias are changes in the beat of the heart. Most people have felt dizzy, faint, out of breath or had chest pains at one time. These changes in heartbeat are, for most people, harmless. As you get older, you are more likely to have arrhythmias. Don’t panic if you have a few flutters or if your heart races once in a while.
Do women need to worry about heart disease?
Yes. One in three American women dies of heart disease. In 2003, almost twice as many women died of cardiovascular disease (both heart disease and stroke) than from all cancers combined. The older a woman gets, the more likely she is to get heart disease. But women of all ages should be concerned about heart disease. All women should take steps to prevent heart disease.
Both men and women have heart attacks, but more women who have heart attacks die from them. Treatments can limit heart damage but they must be given as soon as possible after a heart attack starts. Ideally, treatment should start within one hour of the first symptoms.
Do women of color need to worry about heart disease?
Yes. African American and Hispanic American/Latina women are more likely to get heart disease because they tend to have more risk factors such as obesity, lack of exercise, high blood pressure, and diabetes than white women. Women of color also are more likely than white women to die of heart disease. If you’re a woman of color, take steps to reduce your risk factors.
What can I do to prevent heart disease?
You can reduce your chances of getting heart disease by taking these steps:
Know your blood pressure. Your heart moves blood through your body. If it is hard for your heart to do this, your heart works harder, and your blood pressure will rise. People with high blood pressure often have no symptoms, so have your blood pressure checked every 1 to 2 years. If you have high blood pressure , your doctor may suggest you make some lifestyle changes, such as eating less salt and exercising more. Your doctor may also prescribe medicine to help lower your blood pressure.
What does high cholesterol have to do with heart disease?
Cholesterol is a waxy substance found in all parts of the body. When there is too much cholesterol in your blood, cholesterol can build up on the walls of your arteries and cause blood clots. Cholesterol can clog your arteries and keep your heart from getting the blood it needs. This can cause a heart attack.
There are two types of cholesterol:
Low-density lipoprotein (LDL) is often called the “bad” type of cholesterol because it can clog the arteries that carry blood to your heart. For LDL, lower numbers are better.
High-density lipoprotein (HDL) is known as “good” cholesterol because it takes the bad cholesterol out of your blood and keeps it from building up in your arteries. For HDL, higher numbers are better.
All women age 20 and older should have their blood cholesterol and triglyceride levels checked at least once every 5 years.