content: /*
  * Copyright (c) 1997 - 2016
  * Actelion Pharmaceuticals Ltd.
  * Gewerbestrasse 16
  * CH-4123 Allschwil, Switzerland
  *
  * All rights reserved.
  *
  * Redistribution and use in source and binary forms, with or without
  * modification, are permitted provided that the following conditions are met:
  *
  * 1. Redistributions of source code must retain the above copyright notice, this
  *    list of conditions and the following disclaimer.
  * 2. Redistributions in binary form must reproduce the above copyright notice,
  *    this list of conditions and the following disclaimer in the documentation
  *    and/or other materials provided with the distribution.
  * 3. Neither the name of the the copyright holder nor the
  *    names of its contributors may be used to endorse or promote products
  *    derived from this software without specific prior written permission.
  *
  * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
  * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
  * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
  * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
  * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
  * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
  * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
  * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
  * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  *
  */
  
  package com.actelion.research.chem.prediction;
  
  /**
   * Created by rufenec on 26/10/15.
   */
  public class DrugScoreCalculator
  {
      public static double calculate(double mCLogP,double mSolubility,double mMolweight,double mDruglikeness,int[] toxRisks)
      {
  
          double cLogPScore = 1/(1+Math.exp(mCLogP-5));
          double solubilityScore = 1-1/(1+Math.exp(mSolubility+5));
          double molweightScore = 1/(1+Math.exp(0.012*mMolweight-6));
  //        mTPSAScore = 1/(1+Math.exp(0.05*mTPSA-5));
          double drugLikenessScore = 1-1/(1+Math.exp(mDruglikeness));
  
          double drugScore = (0.5+cLogPScore/2)
                  * (0.5+solubilityScore/2)
                  * (0.5+molweightScore/2)
                  * (0.5+drugLikenessScore/2);
  
          for (int i=0; toxRisks != null && i<toxRisks.length; i++) {
              if (toxRisks[i] == ToxicityPredictor.cLowRisk)
                  drugScore *= 0.80;
              else if (toxRisks[i] == ToxicityPredictor.cHighRisk)
                  drugScore *= 0.60;
          }
          return drugScore;
  
  
      }
  }
  