PRECLAV With License Code Free [Latest-2022] ☝🏿
PRECLAV (PRoperty Evaluation by CLAss Variables) is a useful software for QSPR/QSAR calculations, available from Tarko Laszlo, Center of Organic Chemistry (CCO) – Bucharest, Romanian Academy.
Here are some key features of “PRECLAV”:
· accepts as input MOPAC93 output files
· analyzes molecules with maximum 99 atoms (H, C, N, O, S, P, F, Cl, Br, I, B, Si or As)
· analyzes molecules with maximum 60 heavy atoms (C, N, O, S, P, F, Cl, Br, I, B, Si or As)
· analyzes maximum 500 molecules (learning set + testing set)
· calculates over 1100 (global, local and grid / field) descriptors
· calculates the aromaticity of chemical bonds by the TPA algorithm
· computes the optimum value for probe atom distances
· selects descriptors using r2 and Class functions
· computes weighting factors by the Ordinary Least Squares Method
· QSPR /QSAR selection is made by r2 function and r2CV , rKCV cross-validation functions
· minimum number of predictors in final QSPR /QSAR: 2
· maximum number of predictors in final QSPR /QSAR: 10
· adaptable to work with user databases
· may analyse only 50 molecule databases
· none time limitations
What’s New in This Release:
· accepts as input MOPAC93 output files
· new molecular descriptors
· work very easy with user database
PRECLAV Free Registration Code Download [32|64bit]
PRECLAV Crack is an analytical software for QSPR/QSAR (Quantitative Structure – Property Relationships) modelling. PRECLAV is a useful QSPR tool for evaluating the importance of the most relevant descriptors that are calculated and that can explain the variability of a property. The program evaluates the importance of the most useful descriptors in QSPR/QSAR, by using two different methods:
r2 method (without cross-validation)
r2CV method (with cross-validation)
The first method is a statistic used to evaluate the performance of a final model, but it is also an indication of the model significance. In the present version of the program, the r2CV method is applied when a variable number of descriptors are used and the r2 is calculated between the experimental and predicted values (in a specified range). Two important variables are inserted into the model: the number of descriptors used and the range of experimental data. For both statistical methods, a default model is constructed, using maximum 10 descriptors, minimum 100 molecules and maximum 200 molecules in the training set.
PRECLAV is composed of four main parts:
1. Main interface where molecules can be selected.
2. Home interface: This is a sample run interface, in order to give an idea about the actual QSPR analysis.
3. Preclav library: A library with all the predictors currently in use by the Preclav program is available. This library is loaded and can be applied independently of the main program.
4. Class interface: Each class (category) is defined using a molecule property. The available classes are listed in the Table of Classes. The program calculates the optimal values of the parameters (probe atom distance, % class weighting factor) and the geometrical descriptors, before computing the model. The preclav version which is being released is the 220.127.116.11 version.
PRECLAV is designed to work with all kinds of descriptors and class properties. The flexibility of the program allows to analyze and obtain the optimum values of some parameters related to the descriptors:
– probe atom distance (distances between the probe atoms calculated from the two best models obtained during the preclav analysis).
– % class weighting factor (weighting factor for the number of molecules of the class during the correlation analysis. The greater the weight, the more relevant the class is for the calculation. The
PRECLAV Full Product Key
PRECLAV software is a useful tool for QSPR / QSAR modeling with maximum 1,100 descriptors (including cyclic or aromatic descriptors, physicochemical descriptors, structural descriptors, topological descriptors, etc.) and maximum 50 probe atom distances. A total of 3,809 descriptors for molecules (as produced by MOPAC) and 1,326 descriptors for chemical bonding (as produced by Topology Library) are included in this software.
3D-QSAR-Maestro, Version 18.104.22.168, is a flexible module for 3D-QSAR (3D quantitative structure-activity relationship) studies of small organic molecules. 3D-QSAR-Maestro’s current features include large QSAR databases of training sets and multiple testing sets of known active and inactive compounds, multiple methods for generating probe atom distances, diverse physicochemical and molecular descriptors, and several QSPR (quantitative structure-property relationship) methods.
What’s New in This Release:
1. Ver 22.214.171.124, N.B., all simulations can be run in the glass-format.
2. Ver 126.96.36.199: It is possible to define the databases and the mode of the calculations
3. Ver 188.8.131.52: The reports with the graphics can be saved in the Excel, txt or pdf format.
4. Ver 184.108.40.206: The output tables and reports can be saved in the txt or pdf format.
5. Ver 220.127.116.11: The output reports can be saved in the Excel, csv, txt or pdf format.
6. Ver 18.104.22.168: New generated data can be saved in the csv format.
7. Ver 22.214.171.124: The tests can be run using the MDL file format.
8. Ver 126.96.36.199: The database can be saved in the csv format.
9. Ver 188.8.131.52: The reports and the simulations can be saved in the csv or xml format.
10. Ver 184.108.40.206: The database can be saved in the xml format.
11. Ver 220.127.116.11: A new method of counting the number of atoms can be used.
12. Ver 1.3.1
PRECLAV For PC
PreClav is an integrated workbench software for classification of properties by neural networks and QSPR/QSAR calculations. What is special about PRECLAV for QSPR/QSAR? PRECLAV does not intend to rival any of the available quantum chemical calculations like MOPAC or Turbomole etc. It is a very user friendly software which permits the user to analyse and perform QSPR/QSAR calculations in minutes instead of hours or days.
PreClav can work very easy with user databases. PreClav stores the molecular descriptors of the database in ascii format or excel format. To use one of these user formats, the user just needs to import the file with the required molecular descriptors in the database. Importing the database by the user format just needs some code in the import / create tab.
PreClav can perform global, local and grid / field calculations and it can calculate descriptors like TPA, Jmol, AlogP, etc. PRECLAV includes also a dedicated neural network tab where the user can analyse and build up his own libraries of classification functions (regression/classification). The user can perform global (10 000), local (20 000) and grid / field (50 000) calculations in terms of neural networks.
PreClav contains a newly modified library of descriptors. The new library contains 1118 descriptors. More than 1900 global and local descriptors are calculated for any molecule that is part of a database. There are also descriptors calculated for all grid molecules which can be called by the user. The global descriptors are labelled with the symbol : (G(g), L(g), Lg(g), R(g), P(g) etc.).
Another new function is that PRECLAV calculates the optimal value of probe atom distances.
Another important feature is that PRECLAV calculates weighting factors by the Ordinary Least Squares Method. The user can build-up his own weighting factors. The weighting factor function is labelled by the symbol : RF(f). A total of 10 are calculated in this way.
PRECLAV includes also the flexibility of cross-validation calculations. Cross-validation is the ability of the software to select the number of descriptors for classification. In the algorithm of cross-validation, the user can define the number of descriptors in the learning set and the number of descriptors in the testing set. The result obtained
What’s New In?
PRECLAV is a software for QSPR/QSAR analysis. It includes a series of algorithms for Molecular Descriptors calculation. It calculates properties of molecules. PRECLAV is a successor of QSARsuite.
The molecular descriptors can be calculated from Quantum Chemical calculation or from Experimentally obtained data (nMRXC tNMR, 2D NMR, IR, MS, CSK, SA, EI, EM, AIM, ED, X-ray, Geometrical, Electrostatic and other) and are available from:
– overall Molecular Structure
– atomic Molecular Structure
oFormal and hybrid descriptors:
– Total charge, Curvature, Information content
– Aromaticity, Atom within ring, Atom with maximum sp^3 hybridization, Atom within ring with maximum sp^3 hybridization
oPolarity, Polarity By atom:
– bond polarizability, polarizability of atoms at first and second nearest neighbors
– electrostatic potential in atomic region (Kretschmer: Net Atomic Charge, Molecular Polarity and Localized Electrostatic Field Potentials)
– atomic dipole moment vector, atomic partial charge, atomic polarizability tensor
– ionization potential, electron affinity, electron-repulsion energy, permanent dipole moment, electronegativity, electron affinity
– Mulliken Atomic Charges
oPolarizability, Electronegativity, Hardness, Global Field, IC with localized atomic environments, IC with polarizable atom environment, IC with charge-shift ring environment, ICR with localized atomic environment, ICR with polarizable atom environment, ICR with charge-shift ring environment
– AIM Atomic Induction Electron density, AIM Atomic Electron Density, AIM Electron Density at First Nearest Neighbors, AIM Electron Density at Second Nearest Neighbors
– XK-space analysis of AIM, ED, ICR and ICR-ED
– Electronegativity, Atomic Hardness, Local atomic Induction, Local Atomic Electronegativity, Local Atomic Electronegativity and Local Field, Local Atomic Hardness, Local Atomic Polarity, Local Atomic Hardness and Local Field, Local Polarity and Local Field
– Electronegativity, Electronegativity and Electrophilicity Index, Electronegativity and Electrophilicity Index from Local field, Electroph
OS: Windows 7 or later
Processor: Intel Core i5-2500K / AMD Phenom II X4 940
Memory: 2 GB RAM
Graphics: NVidia GTX 660, ATI HD 4870 (with VDPAU), AMD HD7970 (with VA-API, XvBA and MPEG-4)
Storage: 100 GB available space
DirectX: Version 11
Network: Broadband Internet connection with a high speed connection for better performance
Sound Card: DirectX compatible sound card