×
Close
註冊
登入
主页
用户
博客
照片
视频
医学图书S馆
医学图书M馆
医学图书D馆
医学术语
群组
活动
用户工具
用户指南
问答
谁看过我
反馈
语言
English
中文
推广
×
Close
CN1699 Our Business - Guide for Agents
分类
Biochemistry & Molecular Biology
24852
Global Medical University
3930
Allergy
1591
Anatomy & Morphology
1360
Andrology
414
Anesthesia & Intensive Care
994
Anesthesiology
4431
Audiology & Speech-Language Pathology
307
Behavioral Sciences
83
Biochemical Research Methods
5451
Biodiversity Conservation
226
Biology
6656
Biophysics
6182
Biotechnology & Applied Microbiology
6723
Cardiac & Cardiovascular Systems
26083
Cardiovascular & Respiratory Systems
1205
Cell & Tissue Engineering
534
Cell Biology
9519
Chemistry, Analytical
3720
Chemistry, Applied
9525
Chemistry, Medicinal
7449
Chemistry, Multidisciplinary
16445
Clinical Immunology & Infectious Disease
373
Clinical Medicine
7917
Clinical Neurology
13538
Clinical Psychology & Psychiatry
923
Critical Care Medicine
2516
Dentistry, Oral Surgery & Medicine
10604
Dermatology
7077
Developmental Biology
6176
Ecology
617
Education, Scientific Disciplines
1514
Emergency Medicine
3191
Endocrinology, Metabolism & Nutrition
19470
Engineering, Biomedical
3055
Entomology
340
Environmental Medicine & Public Health
3799
Evolutionary Biology
210
Gastroenterology & Hepatology
9801
General & Internal Medicine
5754
Genetics & Heredity
12277
Geriatrics & Gerontology
4261
Gerontology
274
Health Care Sciences & Services
12814
Health Policy & Services
502
Hematology
4764
Immunology
20866
Infectious Diseases
11427
Integrative & Complementary Medicine
2073
Medical Ethics
889
Medical Informatics
1640
Medical Laboratory Technology
433
Medicine, General & Internal
38306
Medicine, Legal
360
Medicine, Research & Experimental
14317
Microbiology
19041
Mycology
0
Nanoscience & Nanotechnology
4162
Neuroimaging
1010
Neurology
3549
Neurosciences
32241
Nursing
7783
Nutrition & Dietetics
7091
Obstetrics & Gynecology
6737
Oncology
43898
Ophthalmology
7847
Optics
3164
Orthopedics
9256
Orthopedics, Rehabilitation & Sports Medicine
1385
Otolaryngology
1308
Otorhinolaryngology
4190
Parasitology
818
Pathology
4084
Pediatrics
17627
Peripheral Vascular Disease
3823
Pharmacology & Pharmacy
27421
Pharmacology/Toxicology
10384
Physiology
7846
Polymer Science
449
Primary Health Care
665
Psychiatry
15319
Psychology
4292
Psychology, Applied
68
Psychology, Biological
259
Psychology, Clinical
644
Psychology, Developmental
186
Psychology, Educational
107
Psychology, Experimental
91
Psychology, Mathematical
0
Psychology, Multidisciplinary
1355
Psychology, Psychoanalysis
41
Psychology, Social
85
Public Health & Health Care Science
1953
Public, Environmental & Occupational Health
23245
Quantum Science & Technology
0
Radiology, Nuclear Medicine & Imaging
9901
Radiology, Nuclear Medicine & Medical Imaging
6700
Rehabilitation
2611
Remote Sensing
0
Reproductive Biology
2148
Reproductive Medicine
934
Research/Laboratory Medicine & Medical Technology
3122
Respiratory System
5872
Rheumatology
4659
Social Sciences, Biomedical
1065
Substance Abuse
2286
Surgery
27404
Toxicology
3690
Transplantation
803
Tropical Medicine
303
Urology & Nephrology
10574
Veterinary Sciences
35
Virology
1964
Zoology
0
渠道
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
119
AMERICAN JOURNAL OF PHYSIOLOGY-ENDOCRINOLOGY AND METABOLISM
223
ANTIOXIDANTS
2594
BIOMOLECULES
2185
BIOORGANIC CHEMISTRY
1288
CELL AND BIOSCIENCE
369
CELLULAR & MOLECULAR BIOLOGY LETTERS
175
CELLULAR AND MOLECULAR LIFE SCIENCES
942
COLLOIDS AND SURFACES B-BIOINTERFACES
1207
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
1078
CYTOKINE
468
CYTOKINE & GROWTH FACTOR REVIEWS
90
FREE RADICAL BIOLOGY AND MEDICINE
771
GENOME RESEARCH
337
INTERNATIONAL JOURNAL OF BIOLOGICAL SCIENCES
20
INTERNATIONAL REVIEW OF CELL AND MOLECULAR BIOLOGY
203
JOURNAL OF BIOLOGICAL CHEMISTRY
1832
JOURNAL OF CELLULAR BIOCHEMISTRY
110
JOURNAL OF GENETICS AND GENOMICS
351
JOURNAL OF INORGANIC BIOCHEMISTRY
536
JOURNAL OF INTEGRATIVE PLANT BIOLOGY
101
JOURNAL OF LIPID RESEARCH
33
JOURNAL OF MOLECULAR BIOLOGY
583
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
331
MOLECULAR BIOLOGY
166
MOLECULAR CARCINOGENESIS
63
NATURE CHEMICAL BIOLOGY
503
NATURE PROTOCOLS
286
NEUROCHEMISTRY INTERNATIONAL
292
PROGRESS IN LIPID RESEARCH
0
REDOX BIOLOGY
1
SCIENCE SIGNALING
178
SIGNAL TRANSDUCTION AND TARGETED THERAPY
778
BIOCHEMISTRY AND CELL BIOLOGY
134
BIOMEDICAL JOURNAL
0
BIOORGANIC & MEDICINAL CHEMISTRY
1
BIOPHYSICAL CHEMISTRY
0
BIOPOLYMERS
28
BIOTECHNIQUES
269
BMC BIOCHEMISTRY
109
CELL BIOCHEMISTRY AND FUNCTION
55
CHEMBIOCHEM
352
CHEMICAL BIOLOGY & DRUG DESIGN
164
CURRENT ISSUES IN MOLECULAR BIOLOGY
565
FRONTIERS IN MOLECULAR BIOSCIENCES
2391
JOURNAL OF FOOD BIOCHEMISTRY
259
JOURNAL OF MOLECULAR RECOGNITION
35
LIPIDS
23
NEUROCHEMICAL RESEARCH
504
PHYSICAL BIOLOGY
75
PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY
6
PROTEIN SCIENCE
152
LIPIDS IN HEALTH AND DISEASE
300
VITAMINS AND HORMONES
198
BIOCHEMISTRY INSIGHTS
8
BIOCHEMISTRY MOSCOW-SUPPLEMENT SERIES B-BIOMEDICAL CHEMISTRY
57
INDIAN JOURNAL OF CLINICAL BIOCHEMISTRY
173
PROTEOMES
63
MOLECULAR BIOLOGY RESEARCH COMMUNICATIONS
37
REVIEWS OF PHYSIOLOGY BIOCHEMISTRY AND PHARMACOLOGY
64
GENES & GENOMICS
300
INTERNATIONAL JOURNAL OF PEPTIDE RESEARCH AND THERAPEUTICS
257
JOURNAL OF BIOMOLECULAR NMR
60
SCI时时刷
search
全部
推荐
+
Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cycles and chemical interaction quantum chemistry models
We present a computational strategy based on thermodynamic cycles to predict and describe the chemical equilibrium between...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations
N-geranyl-N΄-(2-adamantyl)ethane-1,2-diamine (SQ109) is a tuberculosis drug that has high potency against Mycobacteri...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
TargIDe: a machine-learning workflow for target identification of molecules with antibiofilm activity against Pseudomonas aeruginosa
Bacterial biofilms are a source of infectious human diseases and are heavily linked to antibiotic resistance. Pseudomonas ...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Computational insights into ligand–induced G protein and β-arrestin signaling of the dopamine D1 receptor
The dopamine D1 receptor (D1R), is a class A G protein coupled-receptor (GPCR) which has been a promising drug target for ...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score
Membrane proteins are attractive targets for drug discovery due to their crucial roles in various biological processes. St...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Improvement of multi-task learning by data enrichment: application for drug discovery
Multi-task learning in deep neural networks has become a topic of growing importance in many research fields, inc...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn
Carbonic anhydrase is an attractive drug target for the treatment of many diseases. This paper examines the ability of end...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Structural mechanism of Fab domain dissociation as a measure of interface stability
Therapeutic antibodies should not only recognize antigens specifically, but also need to be free from developability issue...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Inhibition mechanism of MRTX1133 on KRASG12D: a molecular dynamics simulation and Markov state model study
The mutant KRAS was considered as an “undruggable” target for decades, especially KRASG12D. It is a great chal...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
GPCRLigNet: rapid screening for GPCR active ligands using machine learning
Molecules with bioactivity towards G protein-coupled receptors represent a subset of the vast space of small drug-like mol...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants
Aqueous solubility is the most important physicochemical property for agrochemical and drug candidates and a prerequisite ...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Identification of potential inhibitors of Mycobacterium tuberculosis shikimate kinase: molecular docking, in silico toxicity and in vitro experiments
Tuberculosis (TB) is one of the main causes of death from a single pathological agent, Mycobacterium tuberculosis (Mtb). I...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
A combined ligand and target-based virtual screening strategy to repurpose drugs as putrescine uptake inhibitors with trypanocidal activity
Chagas disease, also known as American trypanosomiasis, is a neglected tropical disease caused by the protozoa Trypanosoma...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
The slow but steady rise of binding free energy calculations in drug discovery
Binding free energy calculations are increasingly used in drug discovery research to predict protein-ligand binding affini...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds
Mimicking bioactive conformations of peptide segments involved in the formation of protein-protein interfaces with small m...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin
G protein-coupled receptors (GPCRs) are membrane proteins constituting the largest family of drug targets. The activated G...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations
The Hepatitis C Virus (HCV) NS3/4A is an attractive target for the treatment of Hepatitis C infection. Herein, we present ...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling
Cellulose/collagen composites have been widely used in biomedicine and tissue engineering. Interfacial interactions are cr...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores
Fragment spaces are an efficient way to model large chemical spaces using a handful of small fragments and a few connectio...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Examining unsupervised ensemble learning using spectroscopy data of organic compounds
One solution to the challenge of choosing an appropriate clustering algorithm is to combine different clusterings into a s...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant
End-point free energy calculations as a powerful tool have been widely applied in protein–ligand and protein–p...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field
Evaluation of the intramolecular stability of proteins plays a key role in the comprehension of their biological behavior ...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case study
In this work, the ab initio fragment molecular orbital (FMO) method was applied to calculate and analyze the binding energ...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation
Accurate calculation of relative tautomer energies in different environments is a prerequisite to many parameters of relev...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction
In an earlier study (Didziapetris R & Lanevskij K (2016). J Comput Aided Mol Des. 30:1175–1188) we collected...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Improved prediction and characterization of blood-brain barrier penetrating peptides using estimated propensity scores of dipeptides
The blood-brain barrier (BBB) is the primary barrier with a highly selective semipermeable border between blood vascular e...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Enabling data-limited chemical bioactivity predictions through deep neural network transfer learning
The main limitation in developing deep neural network (DNN) models to predict bioactivity properties of chemicals is the l...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Protocol for iterative optimization of modified peptides bound to protein targets
Peptides are commonly used as therapeutic agents. However, they suffer from easy degradation and instability. Rep...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
An overview of the SAMPL8 host–guest binding challenge
The SAMPL series of challenges aim to focus the community on specific modeling challenges, while testing and hopefully dri...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo
Water plays an important role in mediating protein-ligand interactions. Water rearrangement upon a ligand binding or modif...
Journal Of Computer-aided Molecular Design
comment
0
thumb_up
0
阅读更多
Modal title
×
Modal title
×
分享
登入
Global News and Health Forum
Join Now!
馬上登入
記住我
忘記密碼?
或者使用
Linkedin