Computer-assisted drug design

Cited by (212)

Items 101–200 of 212

1. Quantum Chemical Approach to the Relationship Between Molecular Structure and Serotonin Receptor Binding Affinity
   Juan S. Gómez-Jeria, D. Morales‐Lagos · 1984 · Journal of Pharmaceutical Sciences
2. 3D printable customized drug delivery system for the vaginal delivery of therapeutics: Unlocking potential prospects for women care
   Suraj Kumar, Rishabha Malviya, Sathvik Belagodu Sridhar · 2024 · Annals of 3D Printed Medicine
3. Pharmacophore Identification and Pseudo-Receptor Modeling
   Gerhard Wolber, Wolfgang Sippl · 2015 · Elsevier eBooks
4. Drug Discovery, Design, and Development
   Richard B. Silverman · 2004 · Elsevier eBooks
5. Chapter 5 Selection of molecular descriptors for quantitative structure-activity relationships
   Jon M. Sutter, Peter C. Jurs · 1995 · Data handling in science and technology
6. Cross-Validated R2 Guided Region Selection for CoMFA Studies
   Alexander Tropsha, Sung Jin Cho · 2005 · Kluwer Academic Publishers eBooks
7. Simulation of the 13C nuclear magnetic resonance spectra of trisaccharides using multiple linear regression analysis and neural networks
   Deborah L. Clouser, Peter C. Jurs · 1995 · Carbohydrate Research
8. Modelling of dispersion and repulsion interactions in liquids
   Vladimir Frecher, Stanislav Miertuš, Magdaléna Májeková · 1991 · Journal of Molecular Structure THEOCHEM
9. Chapter 29. Search Strategies for Determining Bioactive Conformers of Peptides and Small Molecules
   Stanley K. Burt, Jonathan Greer · 1988 · Annual reports in medicinal chemistry
10. Machine learning & deep learning tools in pharmaceutical sciences: A comprehensive review
    Saleem Javid, Abdul Rahmanulla, Mohammed Gulzar Ahmed, Rokeya Sultana, B. R. Prashantha Kumar · 2025 · Intelligent Pharmacy
11. Quantum‐chemical study of the relation between electronic structure and pA2 in a series of 5‐substituted tryptamines
    Juan S. Gómez-Jeria, D. Morales‐Lagos, J. I. Rodriguez‐Gatica · 1985 · International Journal of Quantum Chemistry
12. Integration of Cryo-EM with Atomic and Protein–Protein Interaction Data
    Friedrich G. Förster, Elizabeth Villa · 2010 · Methods in enzymology on CD-ROM/Methods in enzymology
13. Molecular Dynamics Simulations: A Tool for Drug Design
    Didier Rognan · 2002 · Springer eBooks
14. Use of binding energy in comparative molecular field analysis of isoform selective estrogen receptor ligands
    Peter Wolohan, David E. C. Reichert · 2004 · Journal of Molecular Graphics and Modelling
15. Genetic Algorithms for Chemical Structure Handling and Molecular Recognition
    Gareth Jones, Peter Willett, R.C GLEN‡§ · 1996 · Elsevier eBooks
16. Theoretical and experimental studies of drug-receptor interactions: Determinants for recognition of 5-hydroxytryptamine analogs
    Aleksander Paweł Mazurek, Harel Weinstein, Roman Osman · 1984 · International Journal of Quantum Chemistry
17. Artificial Intelligence and Machine Learning in Drug Discovery and Development
    Ritik Johari, Annavi Gupta, Aniket Sharma, Sakshi Garg, Kandasamy Nagarajan, Pankaj Bhatt · 2023 · International Conference on System Modeling & Advancement in Research Trends (SMART)
18. Molecular Modeling of Small Molecules
    Tamara Gund · 1996 · Elsevier eBooks
19. New aromatic inhibitors of EPSP synthase incorporating hydroxymalonates as novel 3-phosphate replacements
    Ajit S. Shah, Jose L. Font, Michael J. Miller · 1997 · Bioorganic & Medicinal Chemistry
20. Computer-aided structure-affinity relationships in a set of piperazine and 3,8-diazabicyclo[3.2.1]octane derivatives binding to the ?-opioid receptor
    Daniela Barlocco, Giorgio Cignarella, Giovanni Greco · 1993 · Journal of Computer-Aided Molecular Design
21. Computer Graphics and Molecular Modeling in the Analysis of Synthetic Targets
    William C. Ripka, Jeffrey M. Blaney · 1991 · Topics in stereochemistry
22. Determinants of molecular reactivity as criteria for predicting toxicity: problems and approaches.
    Harel Weinstein, Joshua D. Rabinowitz, Michael Liebman · 1985 · Environmental Health Perspectives
23. Determination of Octanol-Water Partition Coefficients for a Series of Imidazolidinediones by a Novel Combination of Micro Shake-Flask and HPLC Techniques
    Maria Henczi, Jenö Nagy, Donald Fredric Weaver · 1994 · Journal of Liquid Chromatography
24. Synthesis, muscarinic blocking activity and molecular modeling studies of 4-DAMP-related compounds
    Maurizio Recanatini, Vincenzo Tumiatti, Roberta Budriesi · 1995 · Bioorganic & Medicinal Chemistry
25. Highly Significant Scaffolds to Design and Synthesis Cholinesterase Inhibitors as Anti-Alzheimer Agents
    Yaghoub Pourshojaei, Khalil Eskandari, Ali Asadipour · 2019 · Mini-Reviews in Medicinal Chemistry
26. Protein structure prediction and design
    Veronica Morea, Raphaël Leplae, Anna Luna Tramontano · 1998 · Biotechnology annual review
27. Rational Approaches Towards Protease Inhibition: Predicting the Binding of Thrombin Inhibitors
    Peter D. J. Grootenhuis, Steven P. van Helden · 1994 · Springer eBooks
28. Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study
    Ninfa Yaret Nolasco‐Quintana, Leticia González‐Maya, Rodrigo Said Razo‐Hernández · 2022 · Molecular Informatics
29. Artificial Intelligence and Machine Learning in Drug Discovery and Development
    Sakshi Garg, Kunal Arora, Sumita Singh, K. Nagarajan · 2023 · Advances in computational intelligence and robotics book series
30. Mechanism of DNA-drug interactions
    Prakash Prabhakar, Arvind M. Kayastha · 1994 · Applied Biochemistry and Biotechnology
31. 3‐Hydroxy‐3‐Methylglutaryl‐Coenzyme A Reductase: Molecular Modeling, Three‐Dimensional Structure‐Activity Relationships, Inhibitor Design
    Ioan Moţoc, S.Y. Sit, William E. Harte · 1991 · Quantitative Structure-Activity Relationships
32. Improving the Predictive Quality of CoMFA Models
    Romano T. Kroemer, Peter Hecht, Stefan Guessregen · 2005 · Kluwer Academic Publishers eBooks
33. Identification and characterization of novel sodium/potassium-ATPase inhibitors by virtual screening of a compound database
    David T. Stanton, Julie Ankenbauer, David W. Rothgeb, Matthew Draper, Stefan Paula · 2007 · Bioorganic & Medicinal Chemistry
34. Identification of structural similarity of organic molecules
    Yoshimasa Takahashi · 1995 · Topics in current chemistry
35. Non-Visual Molecular Shape Analysis: Shape Changes in Electronic Excitations and Chemical Reactions
    Paul G. Mezey · 1991 · Springer eBooks
36. Linear notation for benzenoid aromatic hydrocarbons. Molecular similarity based on notation similarity
    William C. Herndon, Allison Bruce · 1988 · Journal of Mathematical Chemistry
37. Recent advances in computer-aided drug design methods
    Abby L. Parrill · 1997 · Expert Opinion on Therapeutic Patents
38. Size-intensive descriptors
    George D. Purvis · 2008 · Journal of Computer-Aided Molecular Design
39. Approach to modelling specificity determinants in receptor-ligand complexes: congeners of serotonin
    Michael Liebman · 1986 · Journal of Molecular Graphics
40. Structure-Activity Relationship at the Glycosidic Moiety of Digitalis Compounds as Found in Tests with Na/K-Atpase Isoforms from Cardiac Muscle of Guinea-Pig and Man
    Jürgen Weiland, Rudolf Schön, Rudolf Megges · 1994 · Journal of enzyme inhibition
41. On conformation analysis, molecular graphics, fentanyl and its derivatives
    Jan P. Tollenaere, Henri Moereels, Marleen van Loon · 1986 · Birkhäuser Basel eBooks
42. Quantitative drug design studies. VI. Quantitative structure-activity relationships of ionizable substances: Antibacterial activities of phenols.
    Toshiyuki Esaki · 1987 · Chemical and Pharmaceutical Bulletin
43. The legacy of the past, the reality of the present and the hopes of the future
    Ricardo Daniel Enriz · 2005 · Journal of Molecular Structure THEOCHEM
44. Use of the Hydrophobic Substituent Constant in a Comparative Molecular Field Analysis (CoMFA) on a Set of Anilides Inhibiting the Hill Reaction
    Giovanni Greco, Ettore Novellino, Maurizio Pellecchia · 1993 · SAR and QSAR in environmental research
45. Structural requirements of leukotriene antagonists
    Hiroshi Terada, Satoru Goto, Hitoshi Hori · 1995 · Pharmacochemistry library
46. Current Problems in Quantitative Structure Activity Relationships
    Hugo Kubinyi · 1988 · Springer eBooks
47. Molecular modeling of the (S)-ABA binding site of the receptor involved in the induction of freezing tolerance: A hypothetical receptor model
    Grant C. Churchill, Martin J. T. Reaney, Lawrence V. Gusta · 1994 · Journal of Plant Growth Regulation
48. Titanocene / cyclodextrin supramolecular systems: a theoretical approach
    Adrian Riviş, Nicoleta Gabriela Hadaruga, Zeno Gârban, Daniel Ioan Hadaruga · 2012 · Chemistry Central Journal
49. Drug Discovery, Design, and Development
    Richard B. Silverman · 1992 · Elsevier eBooks
50. Conformation of dibenzo[b,f]heteroepin drugs and related compounds
    Giuliano Bandoli, Marino Nicolini, Jan P. Tollenaere · 1984 · Journal of Chemical Crystallography
51. Systematic drug receptor mapping: A new approach to the analysis of conformational energy calculations of flexible molecules with application to dopaminergic and adrenergic agonists
    Lilly P. Sanathanan, Elizabeth A. Danaher, K.H. Kim · 1987 · Journal of Computational Chemistry
52. Theoretical study of cimetidine and rigid analogues
    Ricardo Daniel Enriz, Gladys M. Ciuffo, Esteban A. Jáuregui · 1991 · Journal of Molecular Structure THEOCHEM
53. A Concise Review on role of QSAR in Drug Design
    V. Prema, M. Sivaramakrishnan, M. Rabiya · 2023 · Asian Journal of Research in Chemistry
54. Principles and Practice of Computer-Aided Drug Design as Applied to the Discovery of Antiepileptic Agents
    Donald Fredric Weaver · 2008 · Elsevier eBooks
55. CoMFA on the melanogenesis inhibitory activity of alkyl-3,4-dihydroxybenzoate, N-alkyl-3,4-dihydroxybenzamide analogues, and prediction of higher active compounds
    Sang‐Jin Kim, Pyung-Keun Myung, Nack‐Do Sung · 2008 · Archives of Pharmacal Research
56. Provenance of Computers in Pharmacy
    Ramu Bandameedi · 2015 · Clinical Pharmacology & Biopharmaceutics
57. Generation of new-lead structures in computer-aided drug design
    Nissim Claude Cohen, Vincenzo Tschinke · 1995 · Birkhäuser Basel eBooks
58. Computer Molecular Modelling and Graphic Design
    J.E. Dubois, J. P. Doucet, S. Y. Yue · 1988 · Topics in molecular organization and engineering
59. Application of Theoretical Drug Design Methodology to a Series of Diuretics
    Yvonne Connolly Martin, Ki H. Kim · 1984 · Drug Information Journal
60. METHODS TO IMPROVE THE RELIABILITY, VALIDITY AND INTERPRETABILITY OF QSAR MODELS
    Rajarshi Guha · 2005
61. Ab-Initio Calculations Incorporating Desirable Options for Large Molecules and Solids: a Competitive Completely General Alternative to Local Density Methods for Many Systems
    Joyce J. Kaufman · 1984 · Springer eBooks
62. Dedenser: A Python Package for Clustering and Downsampling Chemical Libraries
    Armen G. Beck, Jonathan A. Fine, Yu‐hong Lam, Edward C. Sherer, Erik L. Regalado, Pankaj Aggarwal · 2025 · Journal of Chemical Information and Modeling
63. Explicit-solute implicit-solvent molecular simulation with binary level-set, adaptive-mobility, and GPU
    Shuang Liu, Zirui Zhang, Hsiao-Bing Cheng · 2022 · Journal of Computational Physics
64. Prediction of the Gibbs energy of ion transfer across the water ⋎ nitrobenzene interface using three new topological indices
    Wang Han-Ming, Yuyuan Yao, Wang Erkang · 1994 · Journal of Electroanalytical Chemistry
65. Computer-Assisted Prediction of Favorable Substituents for High Bioactivity in Congeners
    Chiyozo Takayama, Mototsugu Yoshida, Yoshikatsu Miyashita · 1988 · Analytical Sciences
66. Use of Information Technology in the Search for New PET Tracers
    Antero Abrunhosa, F. Brady, Sajinda K. Luthra · 1998 · Elsevier eBooks
67. Computer graphics in chemical education and research
    Michel Roch, Jacques Weber · 1987 · Computers & Graphics
68. Synthesis and diels-alder reactions of novel morphinandienes
    Joannes T. M. Linders · 1989 · Research Repository (Delft University of Technology)
69. Pharmacophore Hypotheses and Molecular Comparisons
    Gerhard Klebe · 2013 · Springer eBooks
70. The Role of Artificial Intelligence in the Discovery of New Drugs
    Mariana Pegrucci Barcelos, Carlos Henrique Tomich de Paula da Silva · 2024 · Engineering materials
71. Molecular Modeling: Considerations for the Design of Pharmaceuticals and Biopharmaceuticals
    Philip D. Mosier, Glen E. Kellogg · 2008 · Humana Press eBooks
72. Drug discovery
    Susan M. Miller, Walter H. Moos, Barbara H. Munk, Stephen A. Munk · 2016 · Elsevier eBooks
73. Recent Developments in the Application of Computer-Aided Drug Design in Neurodegenerative Disorders
    Kunal Bhattacharya, Biswajit Devanath, Dibyajyoti Das, Nongmaithem Randhoni Chanu, Atanu Bhattacharjee · 2023 · Springer eBooks
74. A Molecular Simulation Study of Sulfonamide HBV Core Protein Allosteric Modulators
    Jieying Zang, Huan Liu, Bingli Wang, Mengmeng Wang, En Zhang, Junxia Li, Lina Ding · 2024 · ChemistrySelect
75. The representation of molecular electrostatics using interactive graphics
    Nigel G. J. Richards, Sarah L. Price · 2009 · International Journal of Quantum Chemistry
76. The Importance Of The Physicochemical Properties Of Drugs To Drug Metabolism
    David J.M. Spalding · 2004 · CRC Press eBooks
77. Role of in silico Drug Design in Pharmaceutical Sciences
    Rainul Islam, Sumit Maji, Souparna Kabiraj, Umme Habib, Rohan Pal, Somenath Bhattacharya, Soumallya Chakraborty, Dr. Arin Bhattacharjee · 2022 · International Journal for Research in Applied Science and Engineering Technology
78. Application of Computer-Aided Drug Discovery Methodologies Towards the Rational Design of Drugs Against Infectious Diseases
    Prashanth Athri · 2022 · Digital Archive @ GSU
79. Computer modelling and drug design
    Stephen Neidle, Charles A. Laughton · 1992 · Cancer biology and medicine
80. Drug receptor interactions
    Jean‐Pierre Doucet, Jacques Weber · 1996 · Elsevier eBooks
81. Receptor Mapping by Comparative Molecular Field Analysis of Phospholipase A2 Inhibitors
    Qiaolin Deng, Bin Cao, Luhua Lai · 1995 · Journal of the Chinese Chemical Society
82. Ab-Initio Potential Functions for Crystals and Ab-Initio Crystal Orbitals
    Joyce J. Kaufman · 1988 · Topics in molecular organization and engineering
83. Design of biospecific compounds which simulate enzyme-substrate interaction
    Kazutaka Tanizawa, Yuichi Kanaoka · 1986 · Topics in current chemistry
84. Structure and ligand in membrane-bound proteins and immunoglobulins
    Jay L. Banks · 1991 · Biochimica et Biophysica Acta (BBA) - Reviews on Biomembranes
85. Strategies for Molecular Design Beyond the Millennium
    James P. Snyder, Forrest D. Snyder · 2000 · Springer eBooks
86. Löslichkeitsparameter, Log P , LSER, M‐Zahlen
    Hans Mollet, Arnold Grubenmann · 1999
87. COMPUTER MODELING OF PROTEIN STRUCTURES: ENERGY MINIMIZATION AS A TOOL FOR THE DESIGN OF NOVEL MOLECULES
    D. Barba, Zhiying He, L. Marrelli · 1991 · Reviews in Chemical Engineering
88. Crystal Structures of Energetic Compounds: Ab-Initio Potential Functions and Ab-Initio Crystal Orbitals
    Joyce J. Kaufman, P. C. Hariharan, Szczepan Roszak · 1986 · Springer eBooks
89. Ab-Initio Multireference Determinant Configuration Interaction (MRD-CI) and CASSCF Calculations on Energetic Compounds
    Joyce J. Kaufman, P. C. Hariharan, Szczepan Roszak · 1986 · Springer eBooks
90. Characterization and selection of atom-pair potential functions for conformational analysis
    R.J. Crawford, Robert Alan Pearlstein, Massimo Mabilia · 1988 · Tetrahedron Computer Methodology
91. Computer-aided molecular modeling of polymers. III. enthalpy of polymerization as a measure of stability
    Massimo Mabilia, Robert Alan Pearlstein, Michael G. Koehler · 1987 · Journal of Macromolecular Science Part B
92. Modeling in drug discovery and development — A search for isomorphisms
    William J. Netzer · 1990 · Mathematical and Computer Modelling
93. Molecular modelling of GABA uptake inhibitors
    Flemming Steen Jørgensen, Henning Thøgersen · 1987 · Nordic Journal of Psychiatry
94. Síntese e avaliação biológica de sulfonil-hidrazonas análogos do nitrofural como candidatos a antichagásicos
    Fernando de Moura Gatti · 2015 · Digital Library of Theses and Dissertations (Universidade de São Paulo)
95. Computer-Aided Conformational Approaches to Modelling
    Herschel J. R. Weintraub, John M. Cassady · 1984 · Springer eBooks
96. Analysis of the physical properties of ionic liquids
    Nichole M. Jackson · 2001 · ThinkTech (Texas Tech University)
97. Insight into interactions between aspirin and non- steriodal anti-inflammatory drugs
    Jens W. Fischer · 2013
98. Aplicação de planejamento baseado na estrutura do receptor na busca de inibidores de cisteíno-proteases parasitárias (cruzaína (T. cruzi) e PCB (Leishmanioses))
    Drielli Gomes Vital · 2018
99. ChemInform Abstract: COMPUTER‐ASSISTED DRUG DESIGN
    Antony J. Hopfinger · 1985 · ChemInform
100. Planejamento, síntese e avaliação biológica de análogos bioisostéricos da nitrofurazona: variações de anéis (pirrol e 4-dimetilaminobenzil) e cadeias laterais (semicarbazona, tiossemicarbazona e aminoguanidina)
     Drielli Gomes Vital · 2013