Sign-In
Cart
Computational Drug Discovery and Design
Paperback
Series: Methods in Molecular Biology, Book 819
ISBN13: 9781493962273
Publisher: Humana
Published: Aug 23 2016
Pages: 628
Weight: 2.44
Height: 1.30 Width: 7.00 Depth: 10.00
Language: English
Part I: Drug Binding Site Prediction, Design, and Descriptors
1. A Molecular Dynamics Ensemble-based Approach for the Mapping of Druggable Binding Sites
Anthony Ivetac and J, Andrew McCammon
2. Analysis of Protein Binding Sites by Computational Solvent Mapping
David R. Hall, Dima Kozakov, and Sandor Vajda
3. Evolutionary Trace for Prediction and Redesign of Protein Functional Sites
Angela Wilkins, Serkan Erdin, Rhonald Lua, and Olivier Lichtarge
4. Information Entropic Function for Molecular Descriptor Profiling
Anne Mai Wasswrmann, Britta Nisius, Martin Vogt, and
Jürgen Bajorath
Part II: Virtual Screening of Large Compound Libraries: Including Molecular Flexibility
5. Expanding the Conformational Selection Paradigm in Protein-Ligand Docking
Guray Kuzu, Ozlem Keskin, Attila Gursoy, and Ruth Nussinov
6. Flexibility Analysis of Biomacromolecules with Application to Computer-aided Drug Design
Simone Fulle and Holger Gohlke
7.On the Use of Molecular Dynamics Receptor Conformations for Virtual Screening
Sara Nichols, Riccardo Baron, and J. Andrew McCammon
8. Virtual Ligand Screening Against Comparative Protein Structure Models
Hao Fan, John J. Irwin, and Andrej Sali
9.AMMOS Software: Method and Application
Tania Pencheva, David Lagorce, Ilza Pajeva, Bruno O. Villoutreix, and Maria A. Miteva
10.Rosetta Ligand Docking with Flexible XML Protocols
Gordon Lemmon and Jens Meiler
11.Normal Mode-Based Approaches in Receptor Ensemble Docking
Claudio N. Cavasotto
12. Application of Conformational Clustering in Protein-Ligand Docking
Giovanni Bottegoni, Walter Rocchia, and Andrea Cavalli
13. How to Benchmark Methods for Structure-based Virtual Screenin of Large Compound Libraries
Andrew J. Christofferson and Niu Huang
Part III: Prediction of Protein-Protein Docking and Interactions
14. AGGRESCAN: Method, Application, and Perspectives for Drug Design
Natalia S. de Groot, Virginia Castillo, Ricardo Graña, and Salvador Ventura Zamora
15. ATTRACT and PTOOLS: Open Source Programs for Protein-protein Docking
Sebastian Schneider, Adrien Saladin, Chantal Prevost, and Martin Zacharias
16. Prediction of Interacting Protein Residues using Sequence and Structure Data
Vedran Franke, Mile Sikic, and Kristian Vlahovicek
Part IV: Rescoring Docking Predictions
17. MM-GB/SA Rescoring of Docking Poses
Cristiano R.W. Guimarães
18. A Case Study of Scoring and Rescoring in Peptide Docking
Zunnan Huang and Chung Wong
19. The Solvated Interaction Energy (SIE) Method for Scoring Binding Affinities
Traian Sulea and Enrico Purisima
20. Linear Interaction Energy (LIE): Method and Applications in Drug Design
Hugo Guitiérrez-de-Terán and Johan Åqvist
Part V: Crucial Neglected Effects: Entropy, Solvent, and Protonation
21. Estimation of Conformational Entropy in Protein-Ligand Interactions: A Computational Prespective
Anton Polyansky, Ruben Zubac, and Bojan Zagrovic
22. Explicit Treatment of Water Molecules in Data-driven Protein-protein Docking: The Solvated HADDOCKing Approach
Panagotis L. Kastritis, Aalt D.J. van Dijk, and Alexandre M.J.J. Bonvin
23. Protein-water Interactions in MD Simulations: POPS/POPSCOMP Solvent Accessibility Analysis, Solvation Forces and Hydration Sites
Arianna Fornili, Flavia Autore, Nesrine Chakroun, Pierre Martinez, and Franca Fraternali
24. Computing the Thermodynamic Contributions of Interfacial Water
Zheng Li and Themis Lazaridis
25. Assignment of Protonation States in Proteins and Ligands: Combining pKa Prediction with Hydrogen Bonding Network Optimization
Elmar Krieger, Rob Hooft, Roland Dunbr
Also from
Baron, Riccardo
Also in
Medical Reference
The Spirit Catches You and You Fall Down: A Hmong Child, Her American Doctors, and the Collision of Two Cultures
Fadiman, Anne
Paperback
7 Reasons to Believe in the Afterlife: A Doctor Reviews the Case for Consciousness After Death
Charbonier, Jean Jacques
Paperback
The Immune Mystery: A Doctor's Impassioned Quest to Solve the Puzzle of Autoimmune Disease
Jelstad, Jørgen
Dr Kåss, Anita
Hardcover
Holistic Reflexology: Essential Oils and Crystal Massage in Reflex Zone Therapy
Kliegel, Ewald
Paperback
The Boy Who Was Raised as a Dog: And Other Stories from a Child Psychiatrist's Notebook: What Traumatized Children Can Teach Us about Loss, Love, and
Szalavitz, Maia
Perry, Bruce
Paperback
Being Well (Even When You're Sick): Mindfulness Practices for People with Cancer and Other Serious Illnesses
Rosenbaum, Elana
Paperback
Overcoming Acute and Chronic Pain: Keys to Treatment Based on Your Emotional Type
Dibra, Sebhia Marie
Micozzi, Marc S.
Paperback
The Body Keeps the Score: Brain, Mind, and Body in the Healing of Trauma
Van Der Kolk, Bessel
Paperback
The Hunger Code: Resetting Your Body's Fat Thermostat in the Age of Ultra-Processed Food
Fung, Jason
Hardcover
Working The Roots: Over 400 Years of Traditional African American Healing
Lee, Michele Elizabeth
Paperback
Integrating a Palliative Approach Workbook 2nd Edition, Revised: Essentials For Personal Support workers
Murray, Katherine
Paperback
Unlearn Your Pain: The Science of Recovering from Chronic Pain, Fatigue, Anxiety, and Depression
Schubiner, Howard, MD
Hardcover
Jesus & Your Mental Health: Linking God's Word and Modern Science to Find Peace about Mental Health
Maxwell Lmft, Rebecca
Paperback
You've Been Pooping All Wrong: How to Make Your Bowel Movements a Joy
Pasricha, Trisha, MD MPH
Hardcover
THE DYSAUTONOMIA PROJECT Second Edition
Thompson, Charles R.
Freeman, Kelly
Goldstein, David S.
Paperback
The Invincible Brain: The Clinically Proven Plan to Age-Proof Your Brain and Stay Sharp for Life
Fotuhi, Majid
Hardcover
Anatomy Coloring Book with 450+ Realistic Medical Illustrations with Quizzes for Each
Wise, Eric
McCann, Stephanie
Paperback
How to Forage for Mushrooms Without Dying: An Absolute Beginner's Guide to Identifying 29 Wild, Edible Mushrooms
Hyman, Frank
Paperback
Plant Powered Plus: Activate the Power of Your Gut to Tame Inflammation and Reclaim Your Health
Bulsiewicz, Will
Hardcover
The 36-Hour Day: A Family Guide to Caring for People with Alzheimer Disease, Other Dementias, and Memory Loss
Rabins, Peter V.
Mace, Nancy L.
Paperback
The Breast Advice: All You Need to Know about Breast Health, Screening, and Treatment
Port, Elisa
Hardcover
The Mindful Self-Compassion Workbook: A Proven Way to Accept Yourself, Build Inner Strength, and Thrive
Neff, Kristin
Germer, Christopher
Paperback
Period Repair Manual: Natural Treatment for Better Hormones and Better Periods
Briden Nd, Lara
Paperback
Mayo Clinic Guide to a Healthy, Happy Heart: Simple Steps to Achieving Long-Term Cardiovascular Health
Lerman, Amir
Lara-Breitinger, Kyla M.
Lopez-Jimenez, Francisco
Hardcover
Cialis & Men's Sexual Health: Understanding Tadalafil and Erectile Dysfunction
Stilton, John P.
Paperback
Think Less, Sleep More: From Panic & Perfectionism to Stress-Free Sleep
Romiszewski, Stephanie
Hardcover
The Great Shadow: A History of How Sickness Shapes What We Do, Think, Believe, and Buy
Bauer, Susan Wise
Hardcover
Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition, Text Revision (Dsm-5-Tr(r))
American Psychiatric Association
Paperback
Nolo's Guide to Social Security Disability: Getting & Keeping Your Benefits
Morton III, David A.
Paperback
The New Menopause: Navigating Your Path Through Hormonal Change with Purpose, Power, and Facts
Haver, Mary Claire
Hardcover
Taking Charge of Adult ADHD: Proven Strategies to Succeed at Work, at Home, and in Relationships
Barkley, Russell A.
Paperback
No One's Coming: The Rogue Heroes Our Government Turns to When There's Nowhere Else to Turn
Hazzard, Kevin
Hardcover
All Creatures Great and Small: The Warm and Joyful Memoirs of the World's Most Beloved Animal Doctor
Herriot, James
Paperback
Medicare 101: From Your Initial Enrollment Period to Parts A, B, C, and D, an Essential Primer on the Government Healthcare Program
Lankford, Kimberly
Hardcover
The Ultimate Survival Medicine Guide: Emergency Preparedness for Any Disaster
Alton, Amy
Alton, Joseph
Paperback
El Cuerpo Lleva La Cuenta: Cerebro, Mente Y Cuerpo En La Superación del Trauma / The Body Keeps the Score
Van Der Kolk, Bessel
Paperback
Other Minds: The Octopus, the Sea, and the Deep Origins of Consciousness
Godfrey-Smith, Peter
Paperback
Why We Get Sick: The Hidden Epidemic at the Root of Most Chronic Disease--And How to Fight It
Bikman, Benjamin
Paperback
Destiny of the Republic: A Tale of Madness, Medicine and the Murder of a President
Millard, Candice
Paperback
Cancer Is a Parasite: Kill It with the Safe, Over-The-Counter Antiparasitic Fenbendazole
Supple, William F., Jr.
Hardcover
Change Your Brain, Change Your Pain: Breaking the Doom Loop to Heal Chronic Physical and Emotional Pain
Amen, Daniel G.
Hardcover
Harrison's Guide to Inpatient Medicine: Common Internal Medicine Diseases and Workups
Longo, Dan L.
Fauci, Anthony S.
Edwards, Mitchell
Hardcover
Cialis Men's Usage Manual: Men's Long-Lasting Erection Pills: Quick-acting, Stay and Get Rock Hard, Unadulterated Mind-Blowing Climax
Petersson, Nicolas
Paperback
How to Forage for Medicinal Plants Without Dying: An Absolute Beginner's Guide to Identifying 32 Healing Wild Herbs
Ruiz, Brandon
Paperback
Trauma and Recovery: The Aftermath of Violence---From Domestic Abuse to Political Terror
Herman, Judith Lewis
Paperback
Medical Apartheid: The Dark History of Medical Experimentation on Black Americans from Colonial Times to the Present
Washington, Harriet A.
Paperback
Forbidden Facts: Government Deceit & Suppression about Brain Damage from Childhood Vaccines
de Becker, Gavin
Hardcover
Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition, Text Revision (Dsm-5-Tr(r))
American Psychiatric Association
Hardcover
God's Hotel: A Doctor, a Hospital, and a Pilgrimage to the Heart of Medicine
Sweet, Victoria
Paperback
The Doctors' Riot of 1788: Body Snatching, Bloodletting, and Anatomy in America
McPhee, Andy
Hardcover
What Happened to You?: Conversations on Trauma, Resilience, and Healing
Winfrey, Oprah
Perry, Bruce D., M. D. PH. D.
Hardcover
Spiritual Portraits of the Energy Release Points: A Compendium of Acupuncture Point Messages Found Within the 12 Meridians and 8 Extraordinary Vessels
Gervais, Michele Marie
Paperback
This Book May Cause Side Effects: The Curious and Dangerous Power of the Nocebo Effect, Placebo's Evil Twin
Pilcher, Helen
Hardcover
The Obesity Code: Unlocking the Secrets of Weight Loss (Why Intermittent Fasting Is the Key to Controlling Your Weight)
Fung, Jason
Paperback
The Spirit Catches You and You Fall Down: A Hmong Child, Her American Doctors, and the Collision of Two Cultures
Fadiman, Anne
Paperback
What Your Doctor Doesn't Know about Fibromyalgia: Why Doctors Can't or Won't Treat Chronic Pain
Meilink, Linda
Rhoades, Patrick
Paperback
Desk Reference to the Diagnostic Criteria from Dsm-5-Tr(r)
American Psychiatric Association
Paperback
How to Change Your Mind: What the New Science of Psychedelics Teaches Us about Consciousness, Dying, Addiction, Depression, and Transcendence
Pollan, Michael
Paperback
Cure Your Fatigue, Second Edition: The Root Cause and How to Fix It on Your Own
Robbins, Morley M.
Paperback
Science Under Siege: How to Fight the Five Most Powerful Forces That Threaten Our World
Hotez, Peter J.
Mann, Michael E.
Hardcover
Child Medication Fact Book for Psychiatric Practice, Second Edition
Puzantian, Talia
Tien, Elizabeth
Feder, Joshua D.
Paperback
Desk Reference to the Diagnostic Criteria from Dsm-5-Tr(r)
American Psychiatric Association
Paperback
The Boy Who Was Raised as a Dog: And Other Stories from a Child Psychiatrist's Notebook--What Traumatized Children Can Teach Us about Loss, Love, and
Perry, Bruce D.
Szalavitz, Maia
Paperback
Food Intelligence: The Science of How Food Both Nourishes and Harms Us
Hall, Kevin, PhD
Belluz, Julia
Hardcover
Menopause: What Your Ob-GYN Wants You to Know
Obstetricians and Gynecologists, American College of
Paperback
Everything Is Tuberculosis: The History and Persistence of Our Deadliest Infection (Large Print Edition)
Green, John
Paperback
Good Moms Have Scary Thoughts: A Healing Guide to the Secret Fears of New Mothers
Kleiman, Karen
Hardcover
The Yates Protocol: Five Simple Steps to Fix Your Blood Sugar and Reverse Type 2 Diabetes
Yates, Beverly
Hardcover
Clinical Reasoning: Coaching the Struggling Medical Learner
Parsons, Andrew S.
Warburton, Karen M.
Paperback
Pcos Is My Power: Understanding Pcos, Fixing Your Hormones, and Resetting Your Health
Ruth, Cory, Rdn
Paperback
Shoulder Pain? The Solution & Prevention: Fifth Edition, Revised & Expanded
Kirsch, John M.
Paperback
American Sirens: The Incredible Story of the Black Men Who Became America's First Paramedics
Hazzard, Kevin
Paperback
All the Names in the Bible: Comprehensive Index of Every Person and Place in Scripture
Thomas Nelson
Paperback
Gut and Psychology Syndrome: Natural Treatment for Autism, Dyspraxia, A.D.D., Dyslexia, A.D.H.D., Depression, Schizophrenia, 2nd Edition
Campbell-McBride, Natasha, MD
Paperback
The Cure for Everything: The Epic Struggle for Public Health and a Radical Vision for Human Thriving
Williams, Michelle A.
Hardcover
Nursing School Entrance Exams Prep: Your All-In-One Guide to the Kaplan and Hesi Exams
Kaplan Nursing
Paperback
The Quantum Power of GLP-1 Peptides: Unlocking the Science that Leads to Lasting Weight Loss and Optimal Healthspan
Seeds, William A.
Paperback
Living Life to the Fullest with Ehlers-Danlos Syndrome: Guide to Living a Better Quality of Life While Having EDS
Muldowney Pt, Kevin
Muldowney Pt, Kathleen
Hardcover
Hidden Epidemic: Silent Oral Infections Cause Most Heart Attacks and Breast Cancers
Levy, Jd
Paperback
A Gentle Path Through the Twelve Steps: The Classic Guide for All People in the Process of Recovery
Carnes, Patrick J.
Paperback
The Unfragile Mind: A Physician's Call for Restoring Hope and Humanity to Mental Health Care
Francis, Gavin
Hardcover
Food Is Medicine: Healing Our Bodies, Nourishing Our Minds, and Transforming Our Food System
Mozaffarian, Dariush
Hardcover
Stay Off My Kitchen Table: A Heart Surgeon's 4-Week Elimination Diet for Gut Repair, Metabolic Health, and Longevity
Lisec, Joshua
Ovadia, Philip
Paperback
Indoor Epidemic: 93% Inside Steals Sleep, Focus & Years-The 7% Outdoor Rx Restores Them
La Puma, John
Paperback
The Heart Code: The Breakthrough Method to Open Your Heart and Transform Your Life
Nelson, Jean
Nelson, Bradley
Hardcover
The Anti-Inflammatory Diet Slow Cooker Cookbook: Prep-And-Go Recipes for Long-Term Healing
Given, Madeline
Paperback
Mandalas for Seniors Coloring Book for Adults: Mandalas Coloring Book for Adults - Simple Mandalas Coloring Book for Adults Dementia
Publishing, Monsoon
Paperback
Saunders Comprehensive Review for the Nclex-Rn(r) Examination
Silvestri, Linda Anne
Silvestri, Angela
Paperback